Library

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • Engineering General  (9,884)
  • Computational Chemistry and Molecular Modeling  (8,042)
  • ddc:080
Material
Years
Keywords
Language
  • 1
    facet.materialart.
    Unknown
    Publication Date: 2019-10-24
    Keywords: ddc:080
    Language: German
    Type: annualzib , doc-type:report
    Format: application/pdf
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 2
    facet.materialart.
    Unknown
    Publication Date: 2019-10-24
    Keywords: ddc:080
    Language: German
    Type: annualzib , doc-type:report
    Format: application/pdf
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 3
    facet.materialart.
    Unknown
    Publication Date: 2019-10-24
    Keywords: ddc:080
    Language: German
    Type: annualzib , doc-type:report
    Format: application/pdf
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 4
    Publication Date: 2016-06-09
    Description: Im Rahmen dieser Arbeit wurde ein individuell anpassungsfähiges Modell entwickelt und implementiert, das die Perfusion in menschlichen soliden Tumoren beschreibt und für verschiedene Zeitpunkte w¨ahrend regionaler Hyperthermie ein lokal abhängiges Temperaturprofil berechnet. Da vor jeder Simulation alle wichtigen Parameter anhand von Ultraschall-, MRT- oder Angiogrammbildern individuell bestimmt werden können, wird eine patientenspezifische Aussage ¨uber das intratumorale Antwortverhalten bereits vor der eigentlichen Behandlung möglich. In Abh¨angigkeit von der Qualität der zur Verfügung stehenden anatomischen Daten über das zu simulierende Gebiet kann das Modell beliebig verfeinert oder bei Mangel an detaillierten Informationen auch mit Minimaldaten und reduzierter räumlicher Genauigkeit benutzt werden. Die für eine Simulation benötigten 2- oder 3- dimensionalen Geometrien können leicht mit der am ZIB entwickelten Software Amira erstellt und zur Berechnung in KARDOS, einem ebenfalls am ZIB implementierten Löser für nichtlineare partielle Differentialgleichungen, eingelesen werden. Mit Hilfe dieses Modells wird eine einfache, aber realistische und aussagekräftige Simulation für die Therapieplanung einer klinischen Hyperthermieanwendung ermöglicht, die innerhalb kurzer Zeit vorbereitet und durchgeführt werden kann.
    Keywords: ddc:080
    Language: German
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 5
    Publication Date: 2016-06-30
    Description: In dieser Arbeit werden effiziente Co-Reservierungs-Algorithmen vorgestellt, mit denen Rechenressourcen mehrerer Cluster im Grid reserviert werden können. Es werden fünf Algorithmen vorgestellt, die flexible Co-Reservierungsanfragen ermöglichen. In einer Co-Reservierungsanfrage müssen die angeforderten CPUs der Teilreservierungen exakt festgelegt werden. Die Cluster und die Startzeiten, bei denen die Teilreservierungen durchgeführt werden, ermittelt ein Co-Reservierungs-Algorithmus erst bei der Anfragebearbeitung. Die Benutzer können die Startzeit in der Anfrage eingrenzen, in dem sie eine früheste Startzeit und eine Deadline angeben. In den bisher entwickelten Reservierungsverfahren können Benutzer nur starre Co-Reservierungsanfragen stellen, in denen sie für alle Attribute der Teilreservierungen exakte Werte angeben müssen. Eine flexible Co-Reservierungsanfrage erlaubt einem Grid-Reservierungsdienst optimierte Reservierungsvarianten durchzuführen, da er aus vielen Reservierungsvarianten auswählen kann. Die Anwendungen von lokalen Benutzern können durch die Grid-Reservierungen verzögert werden. Bei der Auswahl der Reservierungsvarianten kann ein Grid-Reservierungsdienst dies berücksichtigen und den negativen Einfluß der Grid-Reservierungen verringern. Bei zwei Co-Reservierungs-Algorithmen werden auch zusätzliche Sortiervorgaben des Klienten bei der Auswahl der Reservierungsvarianten beachtet. Die Algorithmen wurden durch Simulationen mit dem Workload eines realen großen Supercomputers ausgewertet. Die Untersuchungen zeigen, daß sowohl die lokalen als auch die Grid-Benutzer von den flexiblen Anfragen profitieren können. Den lokalen Benutzern wurden die Ressourcen weniger oft durch zu früh gestellte Reservierungsanfragen entzogen. Die Grid- Benutzer können ihrerseits komfortabel eine optimierte Reservierungsvariante durchführen lassen.
    Keywords: ddc:080
    Language: German
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 6
    Publication Date: 2016-06-30
    Keywords: ddc:080
    Language: German
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
    Format: application/pdf
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 7
    Publication Date: 2020-08-05
    Keywords: ddc:080
    Language: English
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 8
    Publication Date: 2020-08-05
    Description: In dieser Diplomarbeit werden grundlegende Probleme der kostenoptimalen Dimensionierung von Telekommunikationsnetzwerken untersucht. Diese werden als lineare gemischt ganzzahlige Programme formuliert, wobei sich in der Modellierung auf die Konzepte Routing und Kapazitätszuweisung beschränkt wird. Es werden parallel drei übliche, aus der Praxis motivierte Möglichkeiten behandelt, die auf gerichteten oder ungerichteten Kanten eines Netzwerkes installierte Kapazität zu nutzen. Diese unterscheiden wir als DIrected, BIdirected und UNdirected. Die studierten Probleme treten als Relaxierungen vieler realistischer Fragestellungen der Netzwerkoptimierung auf. Sie enthalten elementare Strukturen, deren Studium ausschlaggebend ist für das Verständnis komplexerer Modelle. Letztere können zusätzliche Erfordernisse berücksichtigen, wie zum Beispiel die Ausfallsicherheit von Netzwerken. Zur Lösung solcher NP-schweren Optimierungsprobleme werden erfolgreich Branch & Bound und Schnittebenenverfahren kombiniert (Branch & Cut). Für die Wirksamkeit dieser Algorithmen ist es sehr nützlich, möglichst genaue Kenntnisse der Struktur der Seitenflächen der zugrundeliegenden Polyeder zu haben, welche die konvexe Hülle der Lösungsmenge beschreiben. Es sind starke gültige Ungleichungen zu finden, welche hochdimensionale Seitenflächen oder sogar Facetten definieren. Diese sollten zudem schnell separiert werden können und die numerische Stabilität der Algorithmen möglichst nicht beeinflussen. Diese Arbeit beschäftigt sich im Wesentlichen mit der sehr allgemeinen Rundungstechnik Mixed- Integer Rounding (MIR) zur Verstärkung gültiger Ungleichungen unter Verwendung der Ganzzahligkeitsnebenbedingungen. Es wird eine MIR-Prozedur motiviert, bestehend aus den Schritten Aggregieren, Substituieren, Komplementieren und Skalieren, welche durch Ausnutzung der Struktur der gegebenen Parameter zu einer gültigen Basisungleichung führt, die dann durch MIR eine starke und oft facetten-induzierende Ungleichung gibt. Es werden verschieden Klassen solcher Ungleichungen untersucht und auf ihre Praxistauglichkeit beim Einsatz in Branch & Cut-Verfahren getestet. Nach einer kurzen Einführung werden in Kapitel 2 die für uns in dieser Diplomarbeit relevanten Probleme definiert. Kapitel 3 gibt eine ausführliche Übersicht über die Technik MIR.Wir beschäftigen uns vor allen Dingen mit den Begriffen Superadditivität und Lifting und behandeln Aspekte wie Numerik und beschränkte Variablen. Kapitel 4 und Kapitel 5 umfassen Untersuchungen zu so genannten cut sets. Diese Polyeder werden durch Schnitte in Netzwerken definiert und relaxieren die von uns behandelten Probleme. Hauptsächlich durch MIR entwickeln wir sowohl neue als auch bekannte Klassen von facetten-definierenden Ungleichungen für cut sets, wobei strukturelle Unterschiede herausgearbeitet werden, die durch die drei verschiedenen Typen der Kapzitätsbereitstellung und durch beschränkte Variablen entstehen. Als ein zentrales Resultat wird bewiesen unter welchen Bedingungen facetten-induzierende Ungleichungen für cut sets auch Facetten der zugehörigen relaxierten Polyeder sind. Im Kapitel 6 geben wir weitere Typen von MIR-Ungleichungen an, die auf anderen Netzwerkstrukturen basieren und weisen ferner auf offene Fragen sowie interessante Ideen hin. Das Kapitel 7 widmet sich schließlich der Entwicklung und Implementation von Separationsalgorithmen. Wir testen einige der entwickelten Ungleichungsklassen mit Hinblick auf Ihre Wirksamkeit zur Lösung von realistischen Problemen der Netzwerkdimensionierung aus der Telekommunikation und diskutieren die Ergebnisse.
    Keywords: ddc:080
    Language: German
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 9
    Publication Date: 2016-06-30
    Description: Diese Arbeit dokumentiert den Entwurf und die Implementierung einer NFS-Schnittstelle zum ZIBDMS. Das ZIBDMS, welches derzeit am Zuse-Institut Berlin entwickelt wird, ist ein Managementsystem für verteilte Daten in heterogenen Umgebungen [10]. Es soll die einfache Benutzung von Mechanismen zur Replikation sowie neue Möglichkeiten des Zugriffs und der Verwaltung von Metadaten und Datenobjekten ermöglichen. Dem Nutzer bietet das System verschiedene Sichten: Neben der klassischen, hierarchischen Sicht mit Verzeichnissen und Dateien wird auch eine attributbasierte Zugriffsmethode angeboten, in der Datenobjekte ausschließlich über Attribut/Wert-Paare referenziert werden. Für den Benutzer transparent, soll sich das System im Hinblick auf die Verfügbarkeit von Daten und Metadaten selbsttätig optimieren. Um Skalierbarkeit gew¨ahrleisten zu können, werden intern Peer-to-Peer- Techniken entwickelt und benutzt. Die NFS-Schnittstelle erhöht die Nutzbarkeit des Systems, da Client- Implementierungen für nahezu alle Betriebssysteme zur Verfügung stehen. Der Benutzer kann so über das gewohnte Dateisystem Daten und Metadaten pflegen, ohne spezifisches Vorwissen zu benötigen. In dieser Arbeit wird untersucht, inwiefern sich die Semantik des ZIBDMS auf jene des NFS-Protokolls übertragen läßt. Weiterhin wird das Konzept von Pseudodateien beschrieben und diskutiert, inwiefern es eine brauchbare Lösung darstellt, den im Vergleich zur NFS-Semantik wesentlich größeren Funktionsumfang des ZIBDMS für den Anwender nutzbar zu machen. Pseudodateien sind nicht-persistente Objekte, welche für den Benutzer als reguläre Datei sichtbar werden und die erweiterte Funktionalitäten wie die Bearbeitung von Metadaten oder die Platzierung von Replikaten über die Dateisystem-Sicht des NFS zur Verfügung stellen sollen. Schließlich werden Leistungsmessungen an den benutzten Komponenten des ZIBDMS vorgenommen und vergleichbaren Systemen gegen übergestellt. Die Aufmerksamkeit liegt hier auf der zugrundeliegenden Katalog-Technologie sowie dem durch das NFS-Protokoll verursachten Overhead.
    Keywords: ddc:080
    Language: German
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 10
    Publication Date: 2020-08-05
    Keywords: ddc:080
    Language: English
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 11
    Publication Date: 2020-08-05
    Description: This diploma thesis deals with the restoration problem in telecommunication networks. The goal is to find a cost minimal capacity capacity assignment on the edges and nodes of a network such that given demands can be satisfied even in case of the failure of an edge or node in the network. Moreover, restrictions on the routing paths (like length restrictions) and hardware constraints have to be satisfied. A Mixed Integer Programming model is presented which takes into account restoration requirements as well as hardware constraints and which abstracts from a particular restoration protocol and failure situation. This abstraction provides new insight into the structure of the network restoration problem and shows that from a mathematical point of view, the commonly used restoration techniques Link Restoration, Path Restoration and Reservation are not as different as they seem to be from a practical point of view. In addition, our model allows (but is not limited to) optimizing working capacity, intended for normal use, and spare capacity, intended for rerouting purposes in case of a failure, in one step. Furthermore, our formulation of capacity cost allows taking into account the effects of discrete, non-linear cost structures which are common in practice. Up to our knowledge, no publication in the existing literature covers all these aspects, let alone in one model, although they are of major practical interest. The model has been implemented in a Branch and Cut framework. The theoretical background of the algorithmic procedure is presented in detail, including computational complexity investigations on the pricing problem. The abstraction from a particular restoration protocol turns out to be useful both from a theoretical and computational point of view. In fact, our investigations suggest a distinction into Local Restoration and Global Restoration rather than into Link Restoration,Path Restoration, Reservation and mixtures of these concepts. In addition to the theoretical aspects of the algorithmic procedure, some implementational details are briefly discussed. Our implementation has been tested on 14 real world instances, which is described in detail. One part of the computational results consists of a comparison of optimal network cost values using diffeent restoration mechanisms, applied to securing either all single node failures, all single edge failures or both. In addition, the effects of a discrete cost structure are investigated, which has rarely been considered yet in literature. Furthermore, the cost ifference between joint and successive working and spare capacity optimization is investigated. In the second part of the computational results, several heuristics for the network restoration problem are compared with respect to both solution quality and time. This diploma thesis deals with the restoration problem in telecommunication networks. The goal is to find a cost minimal capacity capacity assignment on the edges and nodes of a network such that given demands can be satisfied even in case of the failure of an edge or node in the network. Moreover, restrictions on the routing paths (like length restrictions) and hardware constraints have to be satisfied. A Mixed Integer Programming model is presented which takes into account restoration requirements as well as hardware constraints and which abstracts from a particular restoration protocol and failure situation. This abstraction provides new insight into the structure of the network restoration problem and shows that from a mathematical point of view, the commonly used restoration techniques Link Restoration, Path Restoration and Reservation are not as different as they seem to be from a practical point of view. In addition, our model allows (but is not limited to) optimizing working capacity, intended for normal use, and spare capacity, intended for rerouting purposes in case of a failure, in one step. Furthermore, our formulation of capacity cost allows taking into account the effects of discrete, non-linear cost structures which are common in practice. Up to our knowledge, no publication in the existing literature covers all these aspects, let alone in one model, although they are of major practical interest. The model has been implemented in a Branch and Cut framework. The theoretical background of the algorithmic procedure is presented in detail, including computational complexity investigations on the pricing problem. The abstraction from a particular restoration protocol turns out to be useful both from a theoretical and computational point of view. In fact, our investigations suggest a distinction into Local Restoration and Global Restoration rather than into Link Restoration, Path Restoration, Reservation and mixtures of these concepts. In addition to the theoretical aspects of the algorithmic procedure, some implementational details are briefly discussed. Our implementation has been tested on 14 real world instances, which is described in detail. One part of the computational results consists of a comparison of optimal network cost values using different restoration mechanisms, applied to securing either all single node failures, all single edge failures or both. In addition, the effects of a discrete cost structure are investigated, which has rarely been considered yet in literature. Furthermore, the cost difference between joint and successive working and spare capacity optimization is investigated. In the second part of the computational results, several heuristics for the network restoration problem are compared with respect to both solution quality and time.
    Keywords: ddc:080
    Language: English
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 12
    Publication Date: 2020-08-05
    Keywords: ddc:080
    Language: English
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 13
    Publication Date: 2020-08-05
    Description: Mobile cellular communcication is a key technology in today's information age. Despite the continuing improvements in equipment design, interference is and will remain a limiting factor for the use of radio communication. This Ph. D. thesis investigates how to prevent interference to the largest possible extent when assigning the available frequencies to the base stations of a GSM cellular network. The topic is addressed from two directions: first, new algorithms are presented to compute "good" frequency assignments fast; second, a novel approach, based on semidef inite programming, is employed to provide lower bounds for the amount of unavoidable interference. The new methods proposed for automatic frequency planning are compared in terms of running times and effectiveness in computational experiments, where the planning instances are taken from practice. For most of the heuristics the running time behavior is adequate for inter active planning; at the same time, they provide reasonable assignments from a practical point of view (compared to the currently best known, but substantially slower planning methods). In fact, several of these methods are successfully applied by the German GSM network operator E-Plus. The currently best lower bounds on the amount of unavoidable (co-channel) interference are obtained from solving semidefinite programs These programs arise as nonpolyhedral relaxation of a minimum /c-parti tion problem on complete graphs. The success of this approach is made plausible by revealing structural relations between the feasible set of the semidefinite program and a polytope associated with an integer linear programming formulation of the minimum ^-partition problem. Comparable relations are not known to hold for any polynomial time solvable polyhedral relaxation of the minimum ^-partition problem. The appli cation described is one of the first of semidefinite programming for large industrial problems in combinatorial optimization.
    Keywords: ddc:080
    Language: English
    Type: doctoralthesis , doc-type:doctoralThesis
    Format: application/pdf
    Format: application/postscript
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 14
    Publication Date: 2020-08-05
    Description: In der vorliegenden Dissertation untersuchen wir die Optimierung von ausfallsicheren Telekommunikationsnetzwerken. Wir präsentieren unterschiedliche gemischt-ganzzahlige Modelle für die diskrete Kapazitätsttruktu,, sowie für die Sicherung des Netzes gegen den Ausfall einzelner Komponenten. Die Modelle wurden in einer Kooperation mit der E-Plus Mobilfunk GmbH verwendet. Die theoretischen Resultate wurden in Algorithmen umgesetzt und in das von uns entiickllte Netzwerksoptimierungswerkzeug Discnet (Dimensioning Survivable Capaiitated NETworks) integriert, welches seit mehreren Jahren in der Planung bei E-Plus eingesetzt wird. Wir betrachten das Transportnetzllanungsproblem eines Telekommunikationsanbieters. Dieses Problem setzt auf logischen Kommunikattonsanforerrungen zwischen den Standorten (Knoten) des zu planenden Netzes und potentiell inslallirrbaren Verbindungen (Kanten) zwischen derselben Knotenmenge auf. Ein Kapazitätsmodell stellt die Information bereit, welche Kapazitäten auf den potentiellen Kanten verfügbar sind. Wir betrachten zwei Modelle. Entweder ist eine explizite Liste der verfügbaren Kapazittten gegeben oder eine Menge von sogenannten Basiskapazitäten, die auf jeder Kante indiviuelll kombiniert werden können. Die Basiskapazitäten müßen paarweise ganzzahlige Vielfache voneinander sein. Man beachte, daß diese Eigenschaft von den internationalen Standards PDH und SDH erfüllt wiid. Ein Ausfallsicherheitsmodell stellt die Information bereit, wie das zu planende Netz gegen den Ausfall einzelner Netzkomponenten geschützt werden soll. Wir betrachten sinnvolle Kombinationen der Modelle Diversification, Reservation und Path Restoration. Das erste Modell garantiert Ausfallsicherheit durch kommunikationsbedarfsabhängige Beschränkung des Prozentsatzes, der durch einzelne Netzkomponenten geroutet werden darf. Bei den beiden anderen Modelle können Kommunikationsbedarfe bei Ausfall einer Netzkomponente auf unterschiedliche Weise neu geroutet werden. Ziel der Planung ist eine ktstenminimlle Kapatitätsentscheidung, die eine Routenllanung aller Kommunikationsbedarfe gemäß den Ausfallsicherheitsanforderungen ermöglicht. Wir entwickeln ein Schnittebenenverfahren zur Lösung der betrachteten Optimiergngsrrobleme. Zu diesem Zweck untersuchen wir Polyeder, die mit den verschiedenen Problemen assoziiert sind. Wir präsentieren neue Klassen von Ungleichungen, entwickeln Separationsalgorithmen und Heuristiken. Mit dem Schnittebenenverfahren werden untere und obere Schranken für den Wert von Oitimallösungen berechnet, und daher ist es möglich, Qualitätsgarantien für die berechneten Löungen anzugeben. Parallel zur Beschreibung der implementierten Algorithmen präsentieren wir umfangreiche Tests mit praktisch relevanten Daten, die zu Problemen mit mehr als 2 Billionen Variablen führen.
    Keywords: ddc:080
    Language: English
    Type: doctoralthesis , doc-type:doctoralThesis
    Format: application/pdf
    Format: application/postscript
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 15
    Publication Date: 2020-08-05
    Keywords: ddc:080
    Language: English
    Type: doctoralthesis , doc-type:doctoralThesis
    Format: application/pdf
    Format: application/postscript
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 16
    Publication Date: 2020-08-05
    Keywords: ddc:080
    Language: German
    Type: doctoralthesis , doc-type:doctoralThesis
    Format: application/pdf
    Format: application/postscript
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 17
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 1-11 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Roothaan-Hartree-Fock (RHF) calculations are carried out for the ground states of the atoms from helium to xenon using a minimal basis set of Slater-type functions whose principal quantum numbers are allowed to take variationally optimal noninteger values. The resulting energies are substantially superior to those obtained previously under the usual restriction that principal quantum numbers be positive integers. The energy lowering relative to the single-zeta wave functions of Clementi and co-workers ranges from 0.0066 Eh in He to 11.2 Eh in Xe. Our results are superior to those obtained by Höjer using a minimal basis set of unconventional binomially screened basis functions. Noninteger principal quantum numbers benefit d-orbitals the most; physically realistic negative d-orbital energies are obtained in all cases including those transition-metal atoms for which a conventional single-zeta STF basis leads to positive d-orbital energies. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 18
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 23-27 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An ab initio study on the reaction of the ground state (3D) and the excited state (1D) of Sc+ with methane was performed. Reaction channels on the singlet and triplet potential surface (PES) and the reaction mechanism are examined and discussed. Three regions of the potential surface was studied: the molecular complex, the C(SINGLE BOND)H insertion products, and the transition states for the reaction. Comparisons between singlet and triplet PESs show that the excited state (1D) of Sc+ has more reactivity with methane than does the ground state (3D) due to the spin quantum number conservation with the more stable insertion intermediate. © 1997 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 19
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 67-76 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The importance of the hybridization displacement charge (HDC) in describing molecular electrostatic potential (MEP) maps was demonstrated by studying six molecules; pyrazine N-oxide, para-nitropyridine, 5-nitropyrimidine, 3-nitropyridazine, N2, and N2O. It is shown that continuously distributed HDC-corrected Löwdin charges reproduce the MEP features of these molecules, most of which have competing electrophilic sites, in agreement with ab initio results. Further, it is found that for homonuclear diatomic molecules MEP minima can be located properly using HDC-corrected Löwdin (or HDC-corrected Mulliken) continuously distributed charges, but these features cannot be obtained using the conventional Löwdin (or Mulliken) charges. It was shown that the order of molecular electric field (MEF) values near the different electrophilic sites becomes changed when one moves away from the molecules. Thus, pyridine-type nitrogen atoms are the preferred binding sites close to the molecules, while at large distances, effects of oxygen atoms of the NO groups become dominant. © 1997 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 20
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 115-124 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Some types of atomic vibrations in a chain of the DNA type constructed of G-C pairs were studied. These are the atomic vibrations of the lateral groups of guanine and N(3)H(1)H(2) of cytosine connected by the hydrogen bond h-b-1 and the vibrations of the centers of masses of bases in the direction parallel to bonds h-b-i, i = 1-3. The vibrations mix partially due to the dependence of the energy of the bond h-b-1 on its length and split into two bands because of the interaction between neighboring base pairs. It was shown that the excitation of the bond h-b-1 results in the splitting off of the two local vibrations and in a small deformation of the chain in the vicinity of the pair with the localized hydrogen bond. The law of the dispersion of band vibrations, values of the split-off frequencies, and degree of poly(dG)-poly(dC) chain deformation were determined. © 1997 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 21
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 273-278 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Analytical solutions to the Yukawa-like screened Coulomb nuclear attraction and electron repulsion molecular basic integrals, as well as to the basic integrals required to compute the virial coefficient, over Gaussian basis functions, are derived and cast into a practical closed form, suitable to interface with modern codes for the calculation of molecular electronic structure. © 1997 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 22
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 303-314 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: He I photoelectron (PE) spectra of four carboxylic acids and five esters are measured. Semiempirical and ab initio quantum chemical calculations are used for the interpretation of the spectra. The complex approach which uses empirically established relationships (the dependence of valence electron ionization energies on proton affinities in the gas phase, on the core level ionization energies, and on the structure) was developed. © 1997 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 23
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 323-328 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Simple molecular orbital calculations are employed in searching electronic parameters which may characterize the chemical carcinogens. Using frontier orbitals, the carcinogen-DNA bond formation is described as an electron transfer from the highest occupied molecular orbital (HOMO) of DNA to the lowest unoccupied molecular orbital (LUMO) of the carcinogen. Analysis of the DNA bases units shows that the electron donation occurs preferentially at the guanine site. The calculated low LUMO energy of several carcinogens indicate correctly the electrophilic character of these compounds. The difference between the carcinogen and the ultimate carcinogen is analyzed. Epoxides, free radicals, alkylating agents, and other metabolite forms are studied. A reasonable correlation is found between the LUMO energy and the carcinogenic function. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 24
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1107-1122 
    ISSN: 0020-7608
    Keywords: relativistic pseudopotentials ; heavy atoms ; method of molecular calculation ; electronic structure ; Gaussian approximation ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Gaussian expansions of the generalized relativistic effective core potential (GRECP) components are reported for elements Hg through Rn. The accuracy of the analytical GRECPs is estimated by calculations of atomic transition energies with the numerical one-configurational wave functions in comparison with Dirac-Fock calculations. The results of the corresponding calculations with the RECPs of other groups are also given. An “averaged error” in the reproduction of the transition energies without the change of the occupation number of the 5d-shell is an order of magnitude smaller than that for the RECPs of other groups. As is demonstrated for the transitions with the change of the occupation number of the 5d-shell in mercury, the largest absolute error of the GRECP is only 1.5-2 times smaller than that of the energy-adjusted pseudopotential (PP) or the RECP of Ross et al. with the same space of explicitly treated electrons. However, the dispersion of these errors is 19⋅10-4 au for the energy-adjusted PP, 35⋅10-4 au for the RECP of Ross et al. and only 4⋅10-4 au for the GRECP. One-configurational spin-averaged calculations of the molecular properties for HgH and HgH+ are carried out and compared with the corresponding results of Häussermann et al.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1107-1122, 1997
    Additional Material: 17 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 25
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1123-1131 
    ISSN: 0020-7608
    Keywords: MD simulations ; liquid surface ; formamide ; molecular orientation ; molecular surface density ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular dynamics simulations of liquid formamide(HCONH2) were carried out using the GROMOS software. The formamide molecule is represented by all of its atoms with all internal degrees of freedom. In contrast to other simulations dealing with bulk properties, this study focuses on the interface liquid-vacuum for the first time. We show that the molecular plane is tilted out of the surface, exposing the HCO group to the vacuum.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1123-1131, 1997
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 26
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 29-45 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The H2 interaction with the Pd dimer and trimer were studied using multiconfigurational self-consistent field (MC-SCF) calculations with the relativistic effective core potential (RECP); the correlation energy correction was included in the extended multireference configuration interaction (MRCI), variational and perturbative to second order. Here, we considered the Pd2 first six states: 3Σ+u, 1Σ+g, 3Πg, 3Δxy, 1Σ+u, and 3Σ+g. For them, the four geometrical approaches included were the side-on H2 toward Pd2, for the hydrogen molecule in and out the Pd dimer plane; the perpendicular end-on H2 toward Pd2; and the perpendicular end-on Pd2 to H2. The Pd2 ground state is 3Σ+u, which only captures H2 in the C2v end-on approach, softly relaxing the H(SINGLE BOND)H bond. The closed-shell 1Σ+g captures the H2 molecule in all the approaches considered: The side-on approach of this state presents deep wells and relaxes the H(SINGLE BOND)H bond, and the end-on approach captures H2 with a relatively longer H(SINGLE BOND)H distance and also a deep well. The 3Πg state was the only one which did not capture H2. For the triangular Pd3 clusters, H2 was approached in the C2v symmetry in and out of the Pd3 plane. In the triangular case, H2 was absorbed in both spin states, with deep wells and relaxing the H(SINGLE BOND)H distance. The linear Pd3 singlet and triplet states capture outside of the Pd3 and break the H(SINGLE BOND)H bond. © 1997 John Wiley & Sons, Inc.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 27
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 89-96 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We presented a calculation of the total and partial decay widths of vibrational predissociation (VP) of the HeI2 molecule for low initial vibrational excitations from the lowest van der Waals (vdW) state with total angular momentum J = 0. A time-dependent golden rule wave-packet method was employed in our numerical calculations for the decay widths. The computed total decay widths, lifetimes, and rates of VP are in fairly good agreement with those extrapolated from the experimental data available. Predicted total decay widths as a function of initial vibrational levels exhibit a highly nonlinear behavior. These results demonstrate that a quantum mechanical decay mode for low vibrational excitation remains as well. The total propagation time needed in the time-dependent golden rule wave-packet calculations is much shorter than is the lifetime of the predissociation of HeI2. It is shown that the final-state interaction between the fragments is important for determining the final rotational-state distribution (partial decay width). We find that the major peak position in the final rotational-state distribution shifts to lower rotational energy levels with increase of the initial vibrational quantum number, which is evidently different from that for higher vibrational levels. This fact can be clearly explained by the dependence of the amount of kinetic energy released to the product degrees of freedom on the initial vibrational state. © 1997 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 28
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1065-1078 
    ISSN: 0020-7608
    Keywords: very precise eigenvalues ; very accurate grid method ; general solution for Schrödinger equations ; rapidly convergent treatment for helium eigenvalues ; superconvergence ; optimization of grids ; treatment of continuum ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An extension to the theory of Schrödinger equations has been made which enables the derivation of eigenvalues from a consideration of a very small part of geometric space. The concomitant unwanted continuum effects have been removed. The theory enables very convergent or “superconvergent” calculations. In the case of the helium ground state, E=-2.90372437703411987 Eh was obtained from 251 terms. The result is comparable to that from the largest variation calculations so far carried out reinforced by extrapolation techniques. The theory is extensible to atoms and molecules irrespectively of the number of electrons or nuclear centers. In these cases, the advantage of “superconvergent” calculations will be more pronounced than in the case of helium.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1065-1078, 1997
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 29
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 239-244 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We calculate the resonant and antibound state energies for a Morse potential with a centrifugal barrier using Siegert boundary conditions. Starting with a complex wave number k (purely imaginary for bound and antibound states), we integrate numerically from the origin up to a matching point using Numerov's method. The inward integration is performed using the corresponding (first-order) Riccati equation. The complex eigenvalues are found by matching the two logarithmic derivatives. We find narrow shape resonances within the well, above the dissociation limit, and broad resonances above the centrifugal barrier. Antibound states are found even with J = 0. © 1997 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 30
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 265-272 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Numerical experiments with a nonlinear (λχ4) oscillator which has its harmonic frequency changing randomly with time reveal certain interesting features of its dynamics of quantum evolution. When λ = 0, the level populations are seen to oscillate. But, as the nonlinear coupling is switched on (λ 〉 0), a threshold is reached at λ = λc when the evolution is seen to be characterized by an abrupt transition dominantly to the highest available state of the unperturbed (initial) oscillator. It is shown that this transition probability is maximized at a particular value of λ. The time threshold for this transition decreases with increasing nonlinear coupling strength. The numerically obtained structures of the underlying quantum-phase spaces of the linear and nonlinear random oscillators are examined. Possible use of these results in a problem of chemical origin is explored. © 1997 John Wiley & Sons, Inc.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 31
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 279-289 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Testosterone (17β-hydroxy-4-androsten-3-one) was studied by the semiempirical AM1 and PM3 and ab initio STO-3G*, 3-21G*, and 6-31G* methods. The goals were to compare those methods and to know the electronic structure of the hormone. Full geometry optimization was performed, and two crystal conformers (T1 and T2), and experimental dipole moment in solution were used for comparison. One conformer with a dipole moment similar to the solvated conditions was generated. Total energy, entalphies, dipole moments, charges, electrostatic potentials, and highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbital (LUMO) were calculated. Root-mean-square (RMS) index of the theoretical molecules against T1 and T2 showed best results with the 3-21G* and 6-31G* methods, while AM1 gave better energies than PM3. Dipole moments were directed toward the OH group and the botton face of the A ring. The frontier orbitals were located along the C4-C5 π bond, particularly the LUMO was split between C4 and C5, predicting the action of enzymes at C5 yielding to 5α and 5β-reduced androgens. Electrostatic potentials might be also of biological importance since they are coincidental with the dipole-moment orientation. Finally, it is interesting that the solvatedlike conformer, its properties, and the OH group laid between the same group of T1 and T2 and with a total energy between the crystals and the gas phase or in vacuo conditions. This results might also explain the biology of testosterone and use them to model the hormone-receptor interaction. © 1997 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 32
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 315-322 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two alternative dehydration reactions C(OH)4 → (HO)2CO + H2O and C(OH)4 + H2O → (HO)2CO + 2H2O are studied by ab initio Becke3LYP/6-311 + G** and MP2/6-31G** methods. Calculated energy and geometry characteristics of intermediates and transition states predict a catalytic effect of one water molecule and the exothermism of the transformations. Relevant HF/6-311 + G**, HF/6-31G**, HF/6-31G, and HF/3-21G calculations were performed for comparison. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 33
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 97-113 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Restricted geometry optimizations at the ab initio SCF level with the 3-21G basis set were employed to investigate the conformation space of flavone acetic acid (FAA) and its related compounds. All the conformations are produced from a conformation which is, according to our previous work, probably the active conformation in terms of antitumor activity shown by these compounds. Detailed studies on FAA were carried out while only brief discussions are made on the analogs. The main results obtained are that (1) FAA is a very flexible molecule, e.g., with the energy barrier up to about 3 kcal mol-1 from the reference conformation, the important torsional angle τ1 can change from 27.0° to 117.0°, τ2 from -168.0° to 2.0°, and τ3 from -50.0° to 30.0°; (2) the hydrogen-bonding effect plays an important role in determining lower-energy conformations; (3) among all the FAA conformations considered, some are active and some are inactive; (4) it seems that the analogs will have similar behavior to FAA when the torsional angle τ3 is restricted to the values which are around the equilibrium values; and (5) the hypothesis put forward previously has been further developed in this work. Now, we postulate that efficient charge transfers will lower the energy and that proper charge transfers will activate the molecule. There are mainly two different types of charge transfer corresponding to two different types of conformation, which are specified in this article. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 34
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 55-65 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We compare geometry configurations, vibrational properties, and electronic structures of (HF)2 in a free state and inside argon atom shells Arn. For the first stage, molecular dynamics calculations for the (HF)2 · Ar62 heterocluster are performed with the help of model potentials HF(SINGLE BOND)HF, Ar(SINGLE BOND)Ar, and Ar(SINGLE BOND)HF. Then, ab initio quantum chemistry analysis is carried out for the smaller systems (HF)2 · Ar15 and (HF)2 · Ar6 when keeping the argon atoms closest to the trapped dimer. We conclude that the hydrogen-bonded complex (HF)2 gains some extra stability inside the argon shells, originating primarily from a decrease of intermolecular distance RFF. Electronic structure calculations are in accord with the changes in dynamical properties, namely, a noticeable increase in the vibrational frequency assigned to the F(SINGLE BOND)F stretching mode (+25 cm-1) and decrease in rms deviations for the corresponding coordinate δFF. In addition to these changes, the argon atoms of the nearest solvent shell donate a small fraction of electron charge which is spent for an increase of population of the antibonding orbital σ*Hf(SINGLE BOND)Ff of the free monomer unit and shift orbital energies primarily of the lone-pair fluorine species. These shifts are greater than the changes due to geometry alterations and the possible inaccuracies of the calculation scheme. © 1997 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 35
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 13-21 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An analysis of the anisotropic Heisenberg model is carried out by solving the Bethe ansatz solution of the model numerically as a function of the anisotropy parameter for finite N. A brief introduction to the limit of the infinite chain is presented. The energy for a few special limiting cases of the anisotropy parameter in the Hamiltonian are worked out. Numerical results for finite cycles as well as for the infinite chain are given. Comparison can then be made with the case of finite increasing N. © 1997 John Wiley & Sons, Inc.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 36
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 47-53 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The MELD program is employed to evaluate the Slater average potential v(r) felt by an electron at the point r within an atom. The characteristic radius R of the atom is then defined by the classical turning point equation v(R) = -I, where I denotes the first ionization potential of the atom. The atomic radii defined in this way have a close correlation with the van der Waals atomic radii. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 37
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 77-88 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Highly accurate upper bounds for several 2Pe states of the Li isoelectronic series obtained by extensive Hylleraas-Cl calculations are given. The best value for the 22Pe state (1s2p2) of Li is -5.21373920 au. The evaluation of the occurring integrals is given explicitly. Additionally, we present some expectation values and isotope energies of the Li isoelectronic series. © 1997 John Wiley & Sons, Inc.
    Additional Material: 11 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 38
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 245-259 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An efficient expansion method for the evaluation of VB matrix elements is introduced. The overlaps of VB wave functions of N electrons can be treated as algebrants, i.e., generalized determinants, of N × N matrices. An algebrant can be expanded with subalgebrants of lower orders in a successive way. By choosing Rumer spin bases and appropriately arranging the expansion, it is found that the number of unique subalgebrants involved in the expansion increases in a quite moderate way with N. In contrast to the traditional symmetric group approach, which explicitly utilizes all N! representation matrices, the new strategy incorporates the group theoretical factors in a simple way in the successive expansion. As only the unique subalgebrants are further expanded, the computational effort required by the new strategy scales in a very acceptable manner with the increasing number of electrons. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 245-259, 1997
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 39
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 261-264 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Characters of irreducible representations (irreps) of the symmetric group corresponding to the two-row Young diagrams, i.e., describing transformation properties of N-electron eigenfunctions of the total spin operators, have been expressed as explicit functions of the number of electrons N and of the total spin quantum number S. The formulas are useful in various areas of theory of many-electron systems, particularly in designing algorithms for evaluation of spectral density moments. © 1997 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 40
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 291-296 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The geometries and S-H, S-S, and S-C bond dissociation energies for hydrogen sulfide, hydrogen disulfide, methanethiol, dimethyl disulfide, and dimethyl disulfide were calculated with both ab initio (ROHF and MP2), hybrid (BHandH, BHandHLYP, Becke3LYP and Becke3P86), and nonlocal (BLYP and BP86) density functional theory (DFT) methods. In all studies the 6-31 + G(d) basis set is used. The computed results are compared to the experimentally obtained values, targeting the selection of a suitable ab initio or DFT method for the study of these systems. © 1997 John Wiley & Sons, Inc.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 41
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 297-302 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mechanism and kinetics for the decomposition of β-hydroxypropaldehyde, primary and secondary β-hydroxyketones, were studied by using ab initio RHF/6-31G and RHF/6-31G* methods. The activation barriers of these reactions were refined to be 39.57, 40.10, and 36.80 kcal mol-1 at the MP2/ /RHF/6-31G* level, respectively. The calculated results show that each decomposition is a concerted process with hydrogen transferring and bond breaking via a six-membered cyclic transition state. The thermal rate constants of the decomposition of primary and secondary β-hydroxyketones were obtained by calculating microcanonical probability fluxes through each transition state. It is theoretically confirmed that methyl substitution at the hydroxyl carbon of β-hydroxyketones causes a small enhancement in rates. The theoretical investigations of the mechanism and the rate constants are in agreement with the experimental results. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 42
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1079-1089 
    ISSN: 0020-7608
    Keywords: large-order perturbation theory ; lie algebra ; three-body problem ; symbolic computations ; helium atom ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The method of o(4, 2) operator replacements is generalized. As a result, the series whose limiting values when the variable goes to  +∞ should correspond to the two-electron atom energies now have rational coefficients. This generalization allows one also to compute the series for the case of singlet S symmetry, a case which could not be considered in the previous original formulation of the method. Series with rational coefficients for the helium singlet and triplet S ground-state energy are calculated up to order 41 and 45, respectively. Moreover, symbolic computations also allow one to give the first few coefficients of these series for arbitrary values of the nuclear charge Z. Finally, a new method for analytic continuation to the limit  +∞ is presented for the energies of the helium singlet and triplet ground states.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1079-1089, 1997
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 43
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1099-1106 
    ISSN: 0020-7608
    Keywords: metathesis reactions ; bond order ; free valence ; minimum energy path ; nonsynchronization ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A few simple atom-transfer reactions (i.e., Ȧ+X-A→A-X+Ȧ) are studied by quantum mechanical ab initio methods. Emphasis is given to the detailed analysis of density matrices rather than to the energetics. Results reveal that during these reactions a small free valence always develops on the migrating atom at the transition state. The barriers in these reactions arise from the greater extent of bond cleavage in the reactant than that of bond formation in the transition state. Analysis of bond orders estimated from bond lengths using Pauling's relation also leads to the fact that the bond-cleavage process is more advanced than is the bond-formation process in these reactions.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1099-1106, 1997
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 44
    Publication Date: 2023-01-25
    Description: Die vorliegende Dissertation beschäftigt sich mit der Optimierung der Fahrzeugeinsatzplanung im öffentlichen Personennahverkehr. Dieses Problem ist für die meisten praxisrelevanten Fälle schwierig (Ar'P-schwer). In dieser Arbeit präsentieren wir Methoden der ganzzahligen linearen Programmierung zur Lösung dieses Planungsproblems. "Vernünftige" mathematische Formulierungen des Fahrzeugeinsatzplanungsproblems basieren auf Netzwerkfluß-Modellen und ent sprechenden ganzzahligen linearen Programmen (LP). Dies sind sogenannte bogenorientierte Mehrgüterfluß-Modelle bzw. pfadorientierte SetPartitioning-Modelle. Wir beschäftigen uns mit beiden Ansätzen, der Schwerpunkt liegt aber auf dem bogenorientierte Mehrgüterfluß-Modell Mathematisch bearbeiten wir diese Modelle mit Branch-und-Cut- bzw. Branch-und-Cutund-Price-Methoden. Reale Anwendungen führen zu riesigen LPs mit einigen Millionen ganzzahligen Variablen. Die Behandlung solcher LPs erfordert Spalten-Erzeugungs- Verfahren (auch Column-Generation-Verfahren genannt). Basierend auf Lagrange-Relaxationen entwickeln wir hierzu neue Verfahren zur Auswahl der zu erzeugenden Spalten, die wir Lagrange-Pricing nennen. Lagrange-Pricing-Techniken haben es erstmalig ermöglicht, LPs dieser Art mit rund 70 Millionen Variablen zu lösen. Für den bogenorientierten (Mehrgüter)Fluß-Zugang beschreiben wir ausführlich, wie Lagrange-Relaxationen sowie die LP-Relaxation effizient gelöst werden. Zusätzlich schlagen wir eine Heuristik vor, die schnell gute Lösungen erzeugt. Diese Heuristik beruht auf einem sog. Schedule-FirstClusterSecond-Ansatz. Eine zentrale Aufgabe bei der Lösung dieser primalen und dualen Probleme ist dabei die effiziente Behandlung von Problemen mit einem Depot. Wir zeigen, daß das bogenorientierte Mehrgüterfluß-Modell durch eine geeignete Anwendung der Dantzig-Wolfe-Dekomposition in ein pfadorientiertes SetPartitioning-Modell überführt werden kann. Der zweite Teil dieser Arbeit präsentiert die Rechenergebnisse zu den von uns entwickelten und implementierten Verfahren. Diese Untersuchungen basieren auf realen Testdaten von drei großen deutschen Nahverkehrsunternehmen. Die implementierten Codes arbeiten zuverlässig und stabil. Die mit diesen Verfahren durchgeführten Testläufe lieferten hervorragende Ergebnisse: Bis auf ein Problem können alle Beispiele optimal gelöst werden. Die Lösungen des Branch-and-Cut-Verfahrens wurden auch mit den Planungsergebnissen der in der Praxis gegenwärtig eingesetzten Verfahren verglichen: Wir konnten zusätzlich mehrere Fahrzeuge einsparen sowie eine Kostenreduktion von bis zu 10 % aufzeigen. Der mögliche Nutzen dieser Methoden ist enorm. Beispielsweise rechnet die BVG damit, den Planungsprozeß mit den von uns entwickelten Softwaretools deutlich straffen und jährlich Einsparungen in Höhe von rund 100 Millionen Mark erzielen zu können, siehe den Artikel Auf Sparkurs zum Ziel im Rheinischer Merkur, Nummer 39, von Schmidt [1997] Teile der vorgestellten Methoden wurden bereits in die Planungssysteme BERTA (der Berliner Verkehrsbetriebe (BVG)) und MICROBUS II (der IVU Gesellschaft für Informatik, Verkehrs und Umweltplanung mbH, Berlin) integriert. Darüber hinaus hat auch die Forschungsabteilung der SIEMENS AG in München dieses System erworben.
    Keywords: ddc:080
    Language: English
    Type: doctoralthesis , doc-type:doctoralThesis
    Format: application/pdf
    Format: application/postscript
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 45
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 13-20 
    ISSN: 1069-8299
    Keywords: open channel flows ; Riemann solver ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: An efficient numerical method is developed for the one-dimensional open channel flow equations. The scheme is a modification of one presented recently, but with an improvement in the efficiency made through the use of the arithmetic mean as an average of flow variables across the interface between adjacent states. Numerical results are shown for two problems, and an indication of the efficiency gained is given.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 46
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 21-29 
    ISSN: 1069-8299
    Keywords: finite element systems ; elliptic partial differential equations ; approximate LU factorization ; explicit matrix inversion ; preconditioning ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A new class of explicit generalized approximate inverse finite element matrix algorithmic methods, based on the concept of LU-sparse factorization procedures, without inverting the decomposition factors, has recently been introduced. The large sparse unsymmetric coefficient matrix of irregular structure is factorized approximately and, in conjunction with approximate inverse matrix techniques, yields explicit preconditioned methods for the finite element (FE) and finite difference (FD) method. The numerical implementation of these algorithms is presented and Fortran subroutines for the efficient solution of the sparse unsymmetric linear systems are given.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 47
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 147-148 
    ISSN: 1069-8299
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 48
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 149-150 
    ISSN: 1069-8299
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 49
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 63-73 
    ISSN: 1069-8299
    Keywords: asymptotic solution ; natural frequencies ; membrane vibrations ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: In the paper an asymptotic formula has been developed to correct the discretization error for the finite element predicted natural frequencies of membrane transverse vibration problems. The general idea behind deriving this asymptotic formula is that, when the finite element size approaches zero, a discretized finite element system approaches a continuous system and the predicted natural frequencies of the system from the finite element analysis therefore approach the exact solutions of the system. Without losing generality, several different finite element mesh patterns have been considered and the same asymptotic formula for correcting the finite element predicted natural frequency has been obtained for all the different mesh patterns because of the uniqueness of the exact solution to the natural frequency of a real structure. The usefulness, effectiveness and efficiency of the present asymptotic formula have been assessed by a simple but critical problem, for which the exact solution is available for comparison. In order to investigate the applicability of the asymptotic formula to practical engineering problems, two challenging membrane vibration problems of irregular shapes, an L-shape and a tapered shape with a circular hole in the centre, have also been analysed. The related numerical results have demonstrated that the asymptotic formula provides a very useful post-processing error corrector for the finite element predicted natural frequencies of membrane transverse vibration problems, even though the problem domains are of irregular shape. The greatest advantage in using the present asymptotic formula is that it yields a solution of higher accuracy, by simply using the formula to correct the rough solution obtained from a much coarser finite element mesh with fewer degrees of freedom, without any further finite element calculation.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 50
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 107-114 
    ISSN: 1069-8299
    Keywords: beam ; vibration ; trial functions ; Ritz method ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Free vibration of beams with intermediate point supports is studied by the classical Ritz method within the context of Euler beam theory. For the Ritz method, the displacement of a beam is approximated by a set of admissible trial functions which must satisfy the kinematic conditions at the ends and intermediate supports of the beam. To this end, a polynomial is superimposed on the conventional single-span beam vibration functions to form continuous-span or modified beam vibration functions. These modified beam functions are taken as the admissible trial functions for subsequent formulation. Stiffness and mass matrices are formulated using the conventional procedure and the resulting linear eigen-equation can be solved easily. A number of numerical examples are given to demonstrate the accuracy and efficiency of the present method.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 51
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 141-145 
    ISSN: 1069-8299
    Keywords: numerical integration ; Gauss quadrature rules ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The advance of powerful software for symbolic and numerical computations such as Mathematica sheds a new light on a paper by Golub and Welsch from 1969. Based on this paper the author describes a Mathematica procedure for determining the weights and abscissae of a Gauss quadrature rule with a user-defined weight function. After a brief description of the algorithm and its implementation examples demonstrate the usefulness of the procedure. The procedure is extremely useful if one has to compute many integrals with the same, possibly weakly singular, weight function. This might happen, for example, in the boundary element method.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 52
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 127-134 
    ISSN: 1069-8299
    Keywords: Laplace equation ; singularities ; boundary integral method ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The authors present a new singular function boundary integral method for the numerical solution of problems with singularities which is based on approximation of the solution by the leading terms of the local asymptotic expansion. The essential boundary conditions are weakly enforced by means of appropriate Lagrange multipliers. The method is applied to a benchmark Laplace-equation problem, the Motz problem, giving extremely accurate estimates for the leading singular coefficients. The method converges exponentially with the number of singular functions and requires a low computational cost. Comparisons are made to the analytical solution and other numerical methods.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 53
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 115-125 
    ISSN: 1069-8299
    Keywords: experimental measurements ; filtering ; dynamics ; structures ; models ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The paper presents a filtering algorithm which corrects the results of measurements of certain physical quantities if some information about the model of the system is known. The results of measurements are not only obtained in an explicit form for the considered variable but also in a form of dependent variables which are related to the measured quantity by certain mathematical relations. Combining the information obtained from different measurements, much better accuracy can be reached. It is proved that the proposed algorithm is able not only to enhance the measured data but also to detect the errors of the instruments.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 54
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996) 
    ISSN: 1069-8299
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 55
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 221-222 
    ISSN: 1069-8299
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 56
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 151-159 
    ISSN: 1069-8299
    Keywords: response reanalysis ; structural modifications ; matrix partitioning ; Sherman-Morrison formula ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The paper lays out an exact method, using the receptance strategy, to calculate the frequency response of a modified structure. A direct inversion of the modified impedance matrix is proposed, which reduces the computation time for successive calculations of an evolving design of the structure.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 57
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 175-180 
    ISSN: 1069-8299
    Keywords: permanent capillar-heavy waves ; conformal mapping ; circular shaped channels ; Zeidler's method ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: E. Zeidler gave an existence and uniqueness proof for permanent heavy and capillar-heavy waves in circular shaped channels. Based on this proof and on a general computational method for constructing the solutions numerically given by the author (1991), the case of permanent heavy waves in circular shaped channels was recently computed by the author. In this work the case of permanent capillar-heavy waves in circular shaped channels is considered.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 58
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 161-173 
    ISSN: 1069-8299
    Keywords: inverse identification ; non-linear behaviour ; material parameters ; sensitivity analysis ; finite elements ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The identification of materials rheological behaviour in the non-linear range is based on experimental tests. When using direct identification methods, one faces the problem of the interpretation of the experimental tests, which requires the assumption of deformation homogeneity and therefore the use of approximation methods. Since this assumption is often not satisfied in the case of non-linear behaviour, material parameters are not assessed precisely. In the paper, an inverse identification method is proposed to avoid the problems raised by interpretation of the experimental tests and to determine material parameters more accurately. The algorithm developed consists of both an optimization method and a finite element method. This method is applied to the inverse identification of viscoplastic parameters of an aluminium alloy, with an investigation on the effect of the initial guess and errors in experimental data on the identified values.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 59
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 181-184 
    ISSN: 1069-8299
    Keywords: finite elements ; infinite elements ; mapping functions ; unbounded domains ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A few of the published three-dimensional Serendipity infinite element mapping functions have been discovered to be in error. The paper gives corrected versions of the defective mapping functions. The problems only relate to three-dimensional elements of the Serendipity type, when they extend to infinity in two or more directions. The new version of the mapping functions have been tested and appear to be robust.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 60
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 185-196 
    ISSN: 1069-8299
    Keywords: homogenization ; boundary conditions ; periodicity ; finite element ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The numerical solution of homogenization equations by the finite element (FE) method is explained briefly. The issue of extracting boundary conditions from the periodicity assumption is addressed and a direct method utilizing symmetry is presented. Using this method, the computation of the elements of the constitutive matrix of a composite material is reduced to a very conventional boundary value problem with known forces and boundary conditions which can be carried out with any FE code. Two examples are presented.
    Additional Material: 15 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 61
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996) 
    ISSN: 1069-8299
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 62
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 269-270 
    ISSN: 1069-8299
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 63
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 209-220 
    ISSN: 1069-8299
    Keywords: boundary element method ; dual reciprocity ; radial basis functions ; augmented thin plate splines ; body forces ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This paper presents a novel dual reciprocity formulation for elasticity problems with body forces in which the approximating functions are given in terms of augmented thin plate splines (ATPS). It is shown that the ATPS approximation is capable of correctly representing gravitational and centrifugal body forces, and provides superior accuracy for general load cases.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 64
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 197-208 
    ISSN: 1069-8299
    Keywords: curved surface ; triangular mesh ; automatic generation ; Bézier patches ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The paper deals with the discretization of any given multi-connected curved surface into triangular elements with straight sides. The method evolves from an initial rough triangular mesh generated from a set of input points which describe the geometry of the problem domain. Interior nodes are distributed according to user-established node-spacing functions of pre-specified spacing control parameters, and they are linked using the advancing front technique. Particular attention is paid to obtaining good distribution of interior nodes in the vicinity of the domain limits. Surface geometry representation is established using triangular Bézier patches with G1 continuity. This approach ensures a geometrically well-defined working platform for the subsequent discretization of the problem domain. The proposed method requires minimum input from the user and allows mesh gradation and remeshing to be carried out in a straightforward manner. Furthermore, problems associated with variations in the domain geometry as a result of local remeshing are eliminated with the aid of the geometrically pre-defined discretization platform. Results are presented for a range of both curved and planar surfaces, typical of those which might be encountered in hydrodynamics modelling involving flows with a free surface. The presented results demonstrate the flexibility and power of the technique.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 65
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 229-234 
    ISSN: 1069-8299
    Keywords: higher-order beam element ; best-fit stress prediction ; a priori error analysis ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: It is known that finite elements try to capture stresses within each discretized local region in a ‘best-fit’ sense. In the paper we examine the performance of a beam element based on a higher-order shear deformation theory and show that the best-fit paradigm accounts for the manner in which through-the-thickness displacement and stresses are modelled. An a priori prediction derived from the paradigm is confirmed by a carefully chosen numerical experiment. This provides a measure of the quality of approximation as well as another ‘falsification’ of the best-fit paradigm.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 66
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 223-228 
    ISSN: 1069-8299
    Keywords: Discretization ; heat conduction ; simulation ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A different approach to discretization is described with which complicated three-dimensional heat transfer problems can be solved with a finite volume approach on a general curvilinear grid. It represents an improvement on the existing methods in that it can easily be expanded to three-dimensional problems. A concise explanation of the transformation process is given, together with a discussion of the discretization procedure. The method is evaluated by solving two simple test problems and comparing the results with those of existing methods and the analytical solution. In conclusion it is found that this method yields equally or more accurate results than the existing methods, with the additional advantage of being easily expandable to three-dimensional problems.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 67
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 243-248 
    ISSN: 1069-8299
    Keywords: finite elements ; automatic generation ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Finite element generation methods, such as Delaunay, allow the meshing of shapes from a set of nodes. These nodes must previously exist. The authors present a simple, fast and reliable method to generate them in an unstructured way in N-dimensional space. Its main characteristic is to easily allow variation of the node density by introducing a density function, either analytical or discretized. This function can also be anisotropic. Some nodes can have a pre-fixed position. Inner lines and holes can also be specified in the domain to be meshed. Generated nodes are to be connected according to triangles in 2D and tetrahedrals in 3D.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 68
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 235-242 
    ISSN: 1069-8299
    Keywords: finite member element ; modified theory ; geometrical non-linearity ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: In the paper a modified non-linear member element is derived which can lead to satisfactory computed results even for large loading and displacement increments from pre-instability to post-instability of structures. The high accuracy of this element is proved by numerical examples.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 69
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996) 
    ISSN: 1069-8299
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 70
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 249-256 
    ISSN: 1069-8299
    Keywords: obstacle problems ; quadratic programming ; finite element ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The numerical solution of problems involving frictionless contact between an elastic body and a rigid obstacle is considered. The elastic body may undergo small or large deformation. Finite element discretization and repetitive linearization lead to a sequence of quadratic programming (QP) problems for incremental displacement. The performances of several QP algorithms, including two new versions of a modified steepest descent algorithm, are compared in this context. Numerical examples include a string, a membrane and an Euler-Bernoulli beam, in contact with flat and non-flat rigid obstacles.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 71
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 317-319 
    ISSN: 1069-8299
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 72
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 271-280 
    ISSN: 1069-8299
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The authors study the shape optimization of a complex cracked shell under complex criteria. The shell is one of various cases of a turboshaft, and optimization criteria are associated to the cost, the technology, and above all the working conditions for the turboshaft. The optimization criteria involved are of course the weight of the structure, but also the plastic instability and critical stress intensity factor. All computations have been made with the Ansys finite element program in which an optimization module exists.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 73
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 257-267 
    ISSN: 1069-8299
    Keywords: mode-matching ; Helmholtz' equation ; DtN ; finite element ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Finite element (FE) mode-matching procedures for the solution of Helmholtz' equation on an unbounded domain are reviewed and a symmetric general formulation is presented. This is a formal restatement of procedures applied previously to computations involving scattering of shallow water waves, acoustic transmission in non-uniform ducts and acoustic radiation from prismatic sheet metal ducts. An essential feature of the method is the use of a Galerkin procedure, rather than collocation, to match a finite computational model to a truncated modal expansion with the desired radiation characteristics. The method produces a symmetric set of linear equations which can be solved to give the unknown nodal values of the dependent variable and the modal coefficients of an outer expansion. Either of these sets of variables can be eliminated prior to solution to yield a reduced set of equations in the remaining parameters. The reduced equations obtained by eliminating the modal coefficients are shown to be identical to those obtained by applying a truncated Dirichlet-to-Neumann (DtN) boundary condition. If applied in this form, mode-matching can therefore be regarded as an alternative to the DtN method for generating this common set of discrete equations while permitting simultaneous solution for the modal coefficients in the outer region.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 74
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 281-294 
    ISSN: 1069-8299
    Keywords: wavelets ; measures ; stability ; domains ; differential equations ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The paper investigates the accuracy and numerical stability of a class of wavelet Galerkin formulations on irregular domains. The method of numerical boundary measures is based upon a domain embedding strategy in which the irregular domain of interest is embedded in a larger domain having regular geometry. One advantage of the domain embedding method is that the boundary conditions on the larger, regular domain can be enforced in a straightforward manner, and the solution procedure can exploit the highly structured form of the resulting governing equations. The defining characteristic of this method is that the calculation of integrals along the irregular boundary are carried out using recently derived numerical boundary measures. In addition, the coercive bilinear forms characterizing the boundary value problem of interest must be calculated when restricted to the actual domain. In the case of wavelet Galerkin formulations, this calculation is accomplished with the three term connection coefficients that characterize the numerical boundary measure. The numerical stability and accuracy of the domain embedding procedure is compared to a newly developed wavelet-based finite element formulation.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 75
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 371-372 
    ISSN: 1069-8299
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 76
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 295-302 
    ISSN: 1069-8299
    Keywords: mesh generation ; adaptivity ; iterated fractal systems ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: In the paper the author presents a novel point of view for the refinement and derefinement algorithms of triangular nested meshes using fractal concepts and iterated function systems (IFS). The fractal behaviour can be understood in the sense that these meshes feature a remarkable amplifying invariance under changes of magnification. Here we compare the meshes obtained by the combination of these algorithms with those presented by Bova and Carey (1992). Although both of the meshes are very similar, the current algorithms automatically build and manage sequences of nested irregular discretizations of the domain. The author illustrates here how the application of IFS families is equivalent to the use of an adaptive strategy that combines the refinement procedure with the derefinement one.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 77
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 303-316 
    ISSN: 1069-8299
    Keywords: stretching functions ; mesh refinement ; finite differences ; truncation error ; composite grids ; regularity ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: In this work the truncation-error criteria of Thompson and Mastin (1985) are combined with conditions of vanishing second and higher derivatives at both endpoints for the purpose of deriving new classes of one-dimensional stretching functions for mesh refinement in finite-difference numerics. With these elementary stretching functions, matching of the slopes between adjacent grid patches then automatically confers Cn regularity upon the composite stretching function. Formulated with reference to two conceptions of truncation order (fixed relative distribution against fixed number of nodes) the resulting mappings are shown to provide particularly advantageous node distributions at both ends simultaneously (with concomitantly higher truncation error in between). Viewed overall, the truncation-error functions compare favourably with those for sinh, tanh and erf - mappings whose utility for mesh refinement was established by Thompson and Mastin. The numerical labour of implementing the new stretching functions is only slightly greater than that required for the error function. An illustrative derivation involving Cn patching leads to two-sided stretching functions, which allow the slopes at both ends to be prescribed arbitrarily. This formulation differs from a previous approach described by Vinokur (1983).
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 78
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 331-341 
    ISSN: 1069-8299
    Keywords: glass ; finite element ; strategy's creep forming ; sheet ; manufacture ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: An original optimization strategy for creep forming is carried out by finite element thermodependent viscoplastic models. For reference design glass products, an optimum forming database is developed in two steps: the first step analyses feasibility, with elastic and viscoplastic finite element models, with regard to initial manufacture choices. With thermodependent viscoplastic finite element models, the second step leads to optimum forming parameters, concerning skeleton bending radii and/or non-homogeneous heating adjustments.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 79
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 321-330 
    ISSN: 1069-8299
    Keywords: solid-shell structure ; 3D solid element ; degenerated shell element ; DOF expanding ; multipoint constraint equations ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The paper presents a degree of freedom expanding method for dealing with the connections of 3D isoparametric solid elements and the degenerated shell elements. By introducing two degrees of freedom to describe the elongation in the normal direction of the shell node linked with solid elements, a series of multipoint constraint equations which provide proper connections of solid and shell nodes are raised. The method gives a complete solution to the problem of connection between 3D isoparametric solid elements and degenerated shell elements even for the thermal elasto-plastic problem. It can adapt to complex junctions and simplify programming. Numerical examples are also presented to demonstrate the accuracy and feasibility in thermal elasto-plastic analysis.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 80
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 351-357 
    ISSN: 1069-8299
    Keywords: anisotropy ; finite elements ; layers ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A modification of the usual quadrangle (2D) and brick (3D) finite element for field problems is proposed. It allows the principal directions of the conductivity tensor (anisotropy directions) to be derived from the geometrical shape of the finite element and to change within it. An internal layering is assumed which is parallel to the boundary at two opposite faces (top and bottom) of the element. Without an explicit computation of angles the anisotropy directions are parallel and perpendicular to this layering. An application is the modelling of pore fluid flow in sedimentary basins.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 81
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 343-349 
    ISSN: 1069-8299
    Keywords: mesh generation ; Delaunay mesh ; Watsens method ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Automated mesh generation using a combined octree/Delaunay approach typically requires that rectangular elements be bounded by other rectangular elements which are not more that one division smaller (i.e. 1/8 the volume in 3D). This limitation is sometimes referred to as the 2 : 1 rule. This paper presents a modification which allows for any level of difference.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 82
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996) 
    ISSN: 1069-8299
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 83
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 359-369 
    ISSN: 1069-8299
    Keywords: Navier-Stokes ; artificial compressibility methodology ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The paper considers the problem of laminar incompressible viscous flow through a wavy channel. An artificial compressibility method using the approximate factorization technique is applied to solve the velocity-pressure formulation of the Navier-Stokes equations written in curvilinear non-orthogonal coordinates. The physical domain used was one wavelength of the channel in which appropriate periodicity conditions were applied in order to find a solution independent of entry effects. Flow separation was observed for high Re numbers and/or large wave amplitudes of the channel. The effect of inertia to the velocity profiles was observed, and pressure and shear stress were calculated along the length of the channel. These flows have great interest in industry and medicine such as for the extracorporeal membrane oxygenator.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 84
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 445-446 
    ISSN: 1069-8299
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 85
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 383-394 
    ISSN: 1069-8299
    Keywords: symmetrically laminated plates ; anisotropy ; fundamental solutions ; boundary integral equations ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: In the paper the bending problem of moderately thick symmetrically laminated anisotropic plates is considered, based on the first-order transverse shear deformation plate theory. Using the method of plane wave decomposition and Hörmander's operator method, the fundamental solution of the plates is presented. The boundary integral equation of the plates is formulated by taking the fundamental solution presented as the weighted function and using the method of weighted residuals. The numerical calculation of the boundary integral equation presented is discussed in detail. Some examples are presented and compared with the exact solutions and the numerical solutions available in the literature. The numerical results show that the present method has a satisfactory rate of convergence and acceptable accuracy with a reasonable boundary mesh.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 86
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 373-381 
    ISSN: 1069-8299
    Keywords: finite element method ; mesh refinement ; adaptivity ; singularities near edges ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This paper is concerned with several refinement techniques of finite element meshes for treating elliptic boundary value problems in domains with re-entrant edges and corners. A priori mesh grading is explained, and it is combined with the well-known adaptive finite element method. For two representative examples the numerically determined error norms are recorded, and the different strategies are compared.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 87
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 395-411 
    ISSN: 1069-8299
    Keywords: finite volume ; high-order discretization ; non-oscillatory schemes ; pressure interpolation ; non-staggered grid ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The paper addresses the problem of convection discretization by extension and application of numerical schemes used in compressible flows: SONIC-A, SONIC-B, UNO2, MUSCL and MINMOD to predict steady incompressible recirculating convection dominated flows. A new scheme, SONIC-Q, is proposed together with a third-order non-oscillatory practice for pressure interpolation in non-staggered grids. Finite-volume calculations of the Navier-Stokes equations of a standard 2D driven square cavity standard test case and the laminar flow over a fence using primitive variables and non-staggered grid systems have shown that the schemes are alternatives to the conventional ones used in general algorithms for incompressible recirculating flows. In general these composite high-order schemes have proved to be good candidates to overcome the problems of false-diffusion and unboundedness encountered in non-composite high-order upwind schemes used in incompressible flows.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 88
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 425-431 
    ISSN: 1069-8299
    Keywords: time integration ; finite element method ; least squares formulation ; multistep methods ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The paper presents a formulation and analysis of three and four step least squares algorithms for first order IVPs. The three step algorithm is derived using cubic Lagrangian interpolation, and is found to be third order accurate but only conditionally stable. Fourth order Lagrangian interpolation is used to obtain a four step least squares scheme which is A0-stable but inconsistent.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 89
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 413-424 
    ISSN: 1069-8299
    Keywords: boundary integral equation ; necessary and sufficient condition ; plane elasticity problem ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: With respect to a given boundary value problem, the corresponding conventional boundary integral equation is shown to yield non-equivalent solutions, which are dependent upon Poisson's ratio and geometry. In the paper a systematic method for establishing a necessary and sufficient boundary integral formulation has been proposed for two-dimensional elastostatic problems. Numerical analyses show that the conventional boundary integral equation yields incorrect results when the scale in the fundamental solution approaches a degenerate scale value. However, the results of the necessary and sufficient boundary integral equation are in good agreement with analytical solutions of the boundary value problem.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 90
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 519-520 
    ISSN: 1069-8299
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 91
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996) 
    ISSN: 1069-8299
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 92
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 433-444 
    ISSN: 1069-8299
    Keywords: two-phase flow ; solute transport ; interphase exchange ; porous media ; finite element ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The development of a numerical method for modelling two-phase flows and solute transport, particularly with interphase exchange in porous media, is presented. The governing equations are derived to describe two immiscible and compressible fluids flows such as water-air and two-phase solute transport with interphase exchange. Technically, the standard finite element method and a strongly implicit procedure are employed to solve the fully coupled governing equations. Pressures of two-phase fluids and solute concentrations in two-phase fluids are taken as the primary unknown variables, and the discretized equations are solved by a direct type of solver. Application examples are shown to confirm the applicability of the numerical method.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 93
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 447-454 
    ISSN: 1069-8299
    Keywords: inviscid drops ; coalescence ; boundary element method ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A numerical method is used to simulate the motion of inviscid drops colliding and coalescing at a solid surface. The equations of motion are solved by a boundary element method in which the free surface of the drop is represented by a moving grid. The numerical results include the configuration of the drop during coalescence and the kinetic and potential energies. A numerical example is used to demonstrate the way in which coalescence affects the configuration of the free surface.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 94
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 455-459 
    ISSN: 1069-8299
    Keywords: harmonic differential quadrature method ; computational complexity ; differential quadrature ; numerical method ; centrosymmetric matrix ; computational mechanics ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The structure of weighting coefficient matrices of harmonic differential quadrature (HDQ) is found to be either centrosymmetric or skew centrosymmetric, depending on the order of the corresponding derivatives. The properties of both matrices are briefly discussed in the paper. It is noted that the computational effort of the harmonic quadrature for some problems can be further reduced by up to 75 per cent by using the properties of the above-mentioned matrices.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 95
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 471-482 
    ISSN: 1069-8299
    Keywords: numerical methods ; constitutive equations ; composite ; mixing formulation ; anisotropic elastoplastic model ; mapping stress tensor space ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A general constitutive model adequate for analysis of the thermomechanical response of composite materials is presented. The model is based on the mixture of the basic substances of the composite and allows the evaluation of the interdependence between the constitutive behaviour of different compounding materials. The behaviour of the each compound is modelled by a general anisotropic thermo-elasto-plastic model, termed the ‘base model’. The different base models for each compound are combined using mixing theory to simulate the behaviour of the multiphase material.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 96
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 483-495 
    ISSN: 1069-8299
    Keywords: finite element method ; solid modelling ; optimal interpolation ; a posteriori error estimation ; adaptive interpolation ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The problem of approximating functions is considered in a general domain in one and two dimensions using piecewise polynomial interpolation. An error estimator is proposed which shows how to adaptively determine the interpolation degree. Numerical examples are given.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 97
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 461-470 
    ISSN: 1069-8299
    Keywords: linear polyhedra ; symbolic integration ; polynomial functions ; monomials ; tetrahedron ; hexahedron ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The paper concerns analytical integration of polynomial functions over linear polyhedra in three-dimensional space. To the authors' knowledge this is a first presentation of the analytical integration of monomials over a tetrahedral solid in 3D space. A linear polyhedron can be obtained by decomposing it into a set of solid tetrahedrons, but the division of a linear polyhedral solid in 3D space into tetrahedra sometimes presents difficulties of visualization and could easily lead to errors in nodal numbering, etc We have taken this into account and also the linearity property of integration to derive a symbolic integration formula for linear hexahedra in 3D space. We have also used yet another fact that a hexahedron could be built up in two, and only two, distinct ways from five tetrahedral shaped elements These symbolic integration formulas are then followed by an illustrative numerical example for a rectangular prism element, which clearly verifies the formulas derived for the tetrahedron and hexahedron elements.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 98
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 497-505 
    ISSN: 1069-8299
    Keywords: weight function approach ; edge crack problem ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A fundamental field for the edge crack problem is suggested, and the field is composed of the singular displacement field and the complementary regular field. The boundary displacement of the fundamental field plays the role of the weight function in the edge crack problem. After multiplying the boundary traction in the physical problem with the weight function and performing integration along the boundary, the stress intensity factor at the crack tip is obtainable. Numerical examples are given to demonstrate the use of the suggested weight function approach.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 99
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 543-555 
    ISSN: 1069-8299
    Keywords: control volume method ; finite element interpolation ; fluid flow ; upwind schemes ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Together with the finite element method (FEM), the control volume method (CVM) is of particular interest for the numerical solution of partial differential equations. The accuracy of computation of the CVM almost matches that of FEM in contour-adapted co-ordinates or block-structured meshes of a single element type. The CVM is superior to the FEM in terms of physical interpretation and ease of handling. The paper presents an interpretation of the FEM that allows it to be treated like a CVM. This formal CVM, which is based on FEM techniques, combines the advantages of both methods. The method is applied to the discretization of the Navier-Stokes equation.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 100
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 557-568 
    ISSN: 1069-8299
    Keywords: hyperbolic equations ; finite-difference methods ; Padé approximants ; sequential and parallel implementation ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Techniques for two-time level difference schemes are presented for the numerical solution of first-order hyperbolic partial differential equations. The space derivative is approximated by (i) a low-order, and (ii) a higher-order backward difference replacement, resulting in a system of first-order ordinary differential equations, the solutions of which satisfy recurrence relations. The methods are obtained from the recurrence relations and are tested on three linear problems and one non-linear problem from the literature.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...