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  • 1995-1999  (308)
  • Engineering General  (175)
  • Computational Chemistry and Molecular Modeling
  • Nuclear reactions
  • 1
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 226-234 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We describe the implementation of the mesh-based first-principles density functional code DMol on nCUBE 2 parallel computers. The numerical mesh nature of DMol makes it naturally suited for a massively parallel computational environment. Our parallelization strategy consists of a domain decomposition of mesh points. This evenly distributes mesh points to all available processors and leads to a substantial computational speedup with limited communication overhead and good node balancing. To achieve better performance and circumvent memory storage limitations, the torus wrap method is used to distribute both the Hamiltonian and overlap matrices, and a parallel matrix diagonalization routine is employed to calculate eigenvalues and eigenvectors. Benchmark calculations on a 128-node nCUBE 2 are presented. © 1995 by John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 38 (1995), S. 3227-3242 
    ISSN: 0029-5981
    Keywords: planar-frames ; non-linear elasticity ; shape optimal design ; Bezier curves ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This paper describes an approach to shape optimal design of elastic planar frames with non-linear response. The foundation of the proposed approach forms an appropriate strategy of shape representation of the structure, based on the design element technique. A frame structure is treated as to be assembled from several frame design elements, which in turn may consist of several appropriately joined beam finite elements. The shape of each frame design element is defined by convenient functions involving Bezier blending polynomials. The original formulation of the beam finite element, proposed by Saje, is modified in order to fit nicely into the context of the frame design element technique. The formulation of the shape optimal design problem in a form of a problem of non-linear mathematical programming and its solution by employing gradient-based methods of mathematical programming are discussed briefly. The theory is illustrated with two numerical examples.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 12 (1996), S. 863-871 
    ISSN: 1069-8299
    Keywords: objectivity ; kinematics ; computational mechanics ; large deformations ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: In this paper, an example problem is presented that illustrates the importance of strong objectivity in kinematic algorithms for large-deformation finite element applications. The example problem involves cyclic simple shearing of a hypoelastic material, wherein the increments of stretch and of rotation are of comparable magnitude. It is demonstrated that two kinematic algorithms that are in common use, and which are only weakly objective, give rise to an accumulative error in the normal stress components. The error is surprisingly large, even for very small strain increments. This behaviour arises due to a coupling between the stretch and rotation increments that is exhibited by weakly objective algorithms, and is perhaps especially serious in the context of models for jointed rock and other frictional materials, in which the shear response may depend strongly on the normal components of stress.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 11 (1995), S. 287-296 
    ISSN: 1069-8299
    Keywords: eigenvalues ; integral transforms ; analytical methods ; convection ; Sturm-Liouville system ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The integral transform method is employed in the analytical solution of the non-classical eigenvalue problem that appears in connection with the analysis of forced convection in ducts, including the effect of fluid heat diffusion in the axial direction. The related eigenfunctions are expanded in terms of eigenfunctions from a simpler auxiliary eigenvalue problem, and the original eigenvalues are determined from the associated matrix eigensystem analysis. Convergence rates of the proposed solutions are illustrated and reference results established for different values of the governing parameters.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 11 (1995), S. 813-820 
    ISSN: 1069-8299
    Keywords: non-circular ducts ; mapping functions ; non-Newtonian fluids ; Levenberg-Marquardt algorithm ; velocity contour values ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The problem of determination of fully developed duct flows of arbitrary shape is considered for fluids obeying various constitutive equations. A numerical method based on the transformation of the physical flow (simply connected) domain into a mapped circular domain is set up. The numerical determination of the unknown transformation between the two domains leads to knowledge of the velocities and stresses in the duct, starting from circular contour values of the velocity in the mapped computational domain. Different constitutive equations are investigated for several flow geometries. The comparisons with existing analytical solutions are found to be consistent for all the geometries tested. The method may provide a useful tool for determination, in steady flow conditions, of the flow characteristics for various types of ducts and constitutive equations.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Communications in Numerical Methods in Engineering 11 (1995), S. 1015-1024 
    ISSN: 1069-8299
    Keywords: localization ; volumetric locking ; pressure formulation ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: Computation of failure mechanisms is of paramount importance for engineers assessing safety of structures. However, computation of failure loads and mechanisms presents numerical difficulties leading to wrong answers, especially in the case where failure consists in localization of plastic deformation or damage in localized zones. Here, the results depend on factors like mesh alignment and element distortion. The paper addresses the problem of designing a suitable patch test to assess element performance under localized failure. It will be shown how predictions of this test provide a reliable answer to the question of whether a particular element will or will not be suitable for such failure computations.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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  • 7
    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 vibrational frequencies of NaN clusters (2 ≤ N ≤ 72) are calculated by direct diagonalization of the dynamical matrix. Density functional theory with a spherically averaged pseudopotential is used to compute the total energy. The geometry is optimized by the simulated annealing technique. Contributions to the Hessian matrix due to electron relaxation following the ionic displacements are calculated in linear response theory. The frequencies are in the range 0-220 cm-1 and the electron relaxation strongly modifies those of the modes dominated by radial oscillations, particularly the breathing mode frequencies that are proportional to N-1/3. The filling of atomic shells produces a stepwise behavior of the highest frequencies. The giant dipole resonance energies are obtained as a byproduct of the calculation. © 1995 John Wiley & Sons, Inc.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1443-1455 
    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 fractional quantum Hall effect (FQHE) occurs at a certain magnetic field strengths B*(n) in a two-dimensional electron gas of density n at strong magnetic fields perpendicular to the plane of the electron gas. At these magnetic fields strengths, the system is incompressible, i.e., there is a finite cost in energy for creating charge density fluctuations in the bulk, while the boundary of the electron gas has gapless modes of density waves. The bulk energy gap arises because of the strong electron-electron interactions. While there are very good models for infinite homogeneous systems and for the gapless excitations of the boundary of the electron gas, computational methods to accurately model finite, inhomogeneous systems with more than about 10 electrons have not been available until very recently. We will here review an ensemble density functional approach to studying the ground state of large inhomogeneous spin-polarized FQHE systems. © 1996 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1815-1827 
    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: A conformational search was carried out for five opioid peptide homologues and for angiotensin II. Density of states versus energy plots were obtained for each peptide, and the occurrence of common main-chain conformations was investigated by searching homologies between strings of four, five, and six contiguous main-chain amino acid residues rotamers. The results were compared to rates of hydrolysis by endooligopeptidase (EOP) 24.15, known for its specificity for substrate conformations. A catalytic assay of the hydrolysis of angiotensin II was also performed. The two best substrates of EOP 24.15 were found to share unique main-chain conformations and the two worst substrates of EOP 24.15 were found to be nonstructurally homologous to each other and the remaining peptide chains. The conformational search is compared to previous experimental and theoretical results. © 1996 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 225-233 
    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 goal of obtaining accurate potential energy surfaces for the study of intermolecular forces is of fundamental importance. In this article, we propose a new method to generate a set of virtual orbitals optimized in such a way to give very compact valence bond (VB) wave functions with the same accuracy of very large VB calculations. These optimized virtual orbitals, completely free from BSSE, are developed in the framework of spin coupled theory. Test calculations on the He ··· LiH system are presented together with a comparison with previous studies. © 1996 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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