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  • Chemistry  (7)
  • Computational Chemistry and Molecular Modeling  (6)
  • AMS(MOS) 65N20  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Computing 47 (1991), S. 137-151 
    ISSN: 1436-5057
    Keywords: AMS(MOS) 65N20 ; 65F10 ; 68A20 ; CR: G.1.3 ; G.1.8 ; Elliptic problems ; finite elements ; substructuring ; domain decomposition ; preconditioners ; parallel algorithms
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Description / Table of Contents: Zusammenfassung In der vorliegenden Arbeit wird ein neuer Zugang zur Konstruktion von Vorkonditionierungsoperatoren auf der Basis von Gebietsdekompositionstechniken (DD Techniken) beschrieben. Anwendungen finden diese DD Vorkonditionierungen im Verfahren der konjugierten Gradienten zur iterativen Lösung von symmetrischen und positiv definiten Finiten-Elemente Gleichungen. Die DD Technik basiert auf einer Zerlegung des Gebietes Ω inp sich nicht überlappende Teilgebiete, die später denp Prozessoren eines MIMD Rechners zugeordnet sind. Die DD Vorkonditionierung enthält drei Blockmatrizen, die für ein konkretes Anwendungsproblem jeweils zu spezifizieren sind. Eine dieser Matrizen wird genutzt, um die Knotenbasis in eine näherungsweise diskret harmonische Basis zu transformieren. Die anderen beiden Matrizen können als Blockvorkonditionierungen für die in jedem Teilgebiet entstehenden Dirichlet-Probleme und für ein modifiziertes Schurkomplement auf den Knoten der Koppelränder zwischen den Teilgebieten interpretiert werden. Die relative spektrale Konditionszahl wird abgeschätzt. Eine direkte Verbindung der vorgeschlagenen DD Vorkonditionierung zu einer Additiven Schwarzschen Methode kann gezeigt werden. Im zweiten Teil dieser Artikelserie werden die Resultate dieser Arbeit auf ebene, symmetrische Randwertprobleme für partielle Differentialgleichungen zweiter Ordnung angewandt und die numerischen Resultate, die auf einem Transputer-Hypercube erzeugt wurden, diskutiert.
    Notes: Abstract We present a new approach to the construction of Domain Decomposition (DD) preconditioners for the conjugate gradient method applied to the solution of symmetric and positive definite finite element equations. The DD technique is based on a non-overlapping decomposition of the domain Ω intop subdomains connected later with thep processors of a MIMD computer. The DD preconditioner derived contains three block matrices which must be specified for the specific problem considered. One of the matrices is used for the transformation of the nodal finite element basis into the approximate discrete harmonic basis. The other two matrices are block preconditioners for the Dirichlet problems arising on the subdomains and for a modified Schur complement defined over all nodes on the coupling boundaries between the subdomains. The relative spectral condition number is estimated. Relations to the additive Schwarz method are discussed. In the second part of this paper, we will apply the results of this paper to two-dimensional, symmetric, second-order, elliptic boundary value problems and present numerical results performed on a transputer-network.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Computing 45 (1990), S. 217-234 
    ISSN: 1436-5057
    Keywords: AMS(MOS) 65N20 ; 65F10 ; CR: G.1.3, G.1.8 ; Domain decomposition method ; iterative solvers ; finite element equations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Description / Table of Contents: Zusammenfassung Eine Strategie zum Einsatz des Verfahrens der konjugierten Gradienten mit Vorkonditionierung für Multiprozessorsysteme der ‘message passing’-Architektur wird beschrieben. Zur Vorkonditionierung werden die Techniken Schur-Komplement-Vorkonditionierung für “Koppelränder” zwischen Teilgebieten und beliebige Wahl einer klassischen Vorkonditionierung für die inneren Freiheitsgrade der Teilgebiete diskutiert. Der gesamte Arithmetikaufwand für die einzelnen Teilgebiete ist vollständig parallelisiert durch die Verteilung aller Teilgebietsdaten über das Prozessornetzwerk vor dem Beginn des FEM-Lösungsprozesses (incl. Generieren der Elementmatrizen, Assemblieren der Teilsteifigkeitsmatrix). Die resultierende spektrale Konditionszahl der wirkenden Vorkonditionierungsmatrix wird abgeschätzt. Für ein wichtiges Beispiel (MIC(0)*-Vorkonditionierung in jedem Teilgebiet) ergibt sich die Konditionszahl im wesentlichen als Produkt der beiden Konditionszahlen der benutzten Vorkonditionierungstechniken.
    Notes: Abstract We describe a preconditioned conjugate gradient solution strategy for a multiprocessor system with message passing architecture. The preconditioner combines two techniques, a Schurcomplement preconditioning over “coupling boundaries” between the subdomains and an arbitrary choice of classic preconditioning for the inner degrees of freedom on each subdomain. All computational work on the single subdomains is carried out in parallel by distributing the subdomain data over the processor network before starting the finite element solution process (including generating the element matrices and assemblying the local subdomain stiffness matrix). The resulting spectral condition number of the entire preconditioner is estimated. For the important example of choosing MIC(0)-*-preconditioning on the subdomains, the condition number obtained is essentially the product of the two condition numbers involved.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 27 (1944), S. 1142-1145 
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 29 (1946), S. 139-152 
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 29 (1946), S. 152-162 
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 5 (1982), S. 377-378 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Glass capillary columns ; Headspace analysis ; Alcohols in blood ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für die chemische Industrie 44 (1931), S. 157-157 
    ISSN: 0044-8249
    Keywords: Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    Journal of Biomedical Materials Research 18 (1984), S. 337-355 
    ISSN: 0021-9304
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine , Technology
    Notes: This investigation developed experimental evidence for the influence of different surface energy states on tissue incorporation of biomedical materials. Implants of two smooth metals, each with three different surface energy states, were placed in the subdermal fascial plane of the backs of New Zealand White rabbits and were allowed healing times of 10 and 20 days. The implant surfaces were thoroughly characterized by physical-chemical criteria prior to surgical placement and again following removal from the tissue capsules generated by the host animals. Quantitative histopathologic analysis, using standard morphometric criteria, of the adjacent tissues revealed up to a threefold increase of fibroblastic-fibrocytic cells against the initially scrupulously cleaned, high-surface-energy materials. The cells were flattened and active, producing tenacious bonds through a thin pre-adsorbed protein-dominated “conditioning” film, that could be broken only by cohesive failure in the tissue itself. In contrast, the lower-surface-energy materials typical of standard dental implants were “walled off” by a cell-poor, nonadhesive capsule with a fibrous interface separated from a thicker “conditioning” film by a lipid-rich mucus zone. The advantages of proper surface treatment to favor the desired degree of biological adhesion are apparent.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Chichester [u.a.] : Wiley-Blackwell
    Surface and Interface Analysis 21 (1994), S. 407-413 
    ISSN: 0142-2421
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: The initial stages of formation of nickel-polyethylene and nickel-polypropylene interfaces have been investigated by X-ray photoelectron spectroscopy (XPS). Nickel was sputter-deposited on the polymer surfaces in the UHV chamber attached to the spectrometer, and the Ni 2p3/2 and C1s regions were analysed in situ as a function of deposition time, until the completion of a metallic overlayer of ∼30 Å. The examination of the measured XPS spectra shows that there is no additional signal in the C1s region which would be associated with the formation of a strong chemical bond with charge transfer, in contrast with previous findings for aluminium sputter-deposited on the same polymers. Accordingly, the Ni 2p3/2 region does not show any additional signal, but it exhibits a marked shift in the binding energy for the small amounts of deposited nickel (0.7 eV for the shortest deposition time). This shift in binding energy decreases with increasing amount of deposited metal. This observation gives evidence of the presence of small clusters on the surface, which finally form a continuous metallic layer with a thickness of ∼8 Å.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 1 (1980), S. 111-117 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A molecular mechanical force field for fluorinated ethylenes and propylenes is described. The field computes geometries, dipole moments, and energy differences between isomers and rotamers. Component analysis indicates that “classical” strains alone (skeletal, nonbonded, electrostatic) cannot account for energy relationships. The discussion is supplemented by a semiempirical quantum chemical comparison of cis- and trans-FCH=CHF and of gauche- and anti-FCH2CH2F.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
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