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  • Biochemistry  (5)
  • Engineering  (5)
  • Engineering General  (5)
  • Wiley-Blackwell  (10)
  • American Association of Petroleum Geologists (AAPG)
  • Cambridge University Press
  • Springer Nature
  • 1990-1994  (10)
  • 1965-1969
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  • Wiley-Blackwell  (10)
  • American Association of Petroleum Geologists (AAPG)
  • Cambridge University Press
  • Springer Nature
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  • 1
    Electronic Resource
    Electronic Resource
    A non-linearly stable implicit finite element algorithm for hypersonic aerodynamics (1992)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 34 (1992), S. 419-441 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A generalized curvilinear co-ordinate Taylor weak statement implicit finite element algorithm is developed for the two-dimensional and axisymmetric compressible Navier-Stokes equations for ideal and reacting gases. For accurate hypersonic simulation, air is modelled as a mixture of five perfect gases, i.e. molecular and atomic oxygen and nirogen as well as nitric oxide. The associated pressure is then determined via Newton solution of the classical chemical equilibrium equation system. The directional semi-discretization is achieved using an optimal metric data Galerkin finite element weak statement, on a developed ‘companion conservation law system’, permitting classical test and trial space definitions. Utilizing an implicit Runge-Kutta scheme, the terminal algorithm is then non-linearly stable, and second-order accurate in space and time on arbitrary curvilinear co-ordinates. Subsequently, a matrix tensor product factorization procedure permits an efficient numerical linear algebra handling for large Courant numbers. For ideal- and real-gas hypersonic flows, the algorithm generates essentially non-oscillatory numerical solutions in the presence of strong detached shocks and boundary layer inviscid flow interactions.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620340203
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  • 2
    Electronic Resource
    Electronic Resource
    Accelerated bisection techniques for tri- and quindiagonal matrices (1992)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 35 (1992), S. 203-218 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: This paper considers accelerated bisection methods for calculating the eigenvalues of symmetric tridiagonal and quindiagonal matrices using cubic polynomial interpolation, as well as first and second order Newton iteration. Recursive relations based on the Sturm sequences are presented for the Newton type methods. The relations use a convenient scaling which retains the relative magnitudes in the iterative schemes but which avoids numerical overflow. Numerical examples show a significant increase in convergence rate.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620350113
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  • 3
    Electronic Resource
    Electronic Resource
    Shape reconstruction and volume meshing for complex solids (1991)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 32 (1991), S. 665-675 
    Details
    ISSN: 0029-5981
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: The reconstruction of a solid surface from a series of cross-sections and the generation of a volume mesh that conforms with a prescribed surface are issues that arise in numerous applications. We describe an approach to both these problems that is based on the generation of a tetrahedral mesh which automatically captures a triangulation of the surface points. A simple algorithm for introducing a set of interior points permits a simple partition of the volume mesh into two disjoint sets of tetrahedra such that one set determines the interior of the solid while the second determines the exterior.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nme.1620320404
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  • 4
    Electronic Resource
    Electronic Resource
    Slope stability analysis for undrained loading conditions (1993)
    New York, NY [u.a.] : Wiley-Blackwell
    International Journal for Numerical and Analytical Methods in Geomechanics 17 (1993), S. 15-43 
    Details
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Geosciences
    Notes: The current state of art for limit equilibrium analysis of slope stability problems lacks a satisfactory procedure for stability evaluation under general, rapid (undrained) loading conditions. Some procedures are available for the analysis of rapid drawdown, but these suffer from several shortcomings and, furthermore, are not applicable to other types of rapid loading. An approach is presented which overcomes these limitations. The approach integrates four components-establishment of soil behaviour on the basis of laboratory testing, estimation of steady-state conditions in the slope using a boundary value analysis, estimation of distribution of undrained strength in the slope using undrained stress paths, and identification of the critical slip surface followed by calculation of its factor of safety. The approach is illustrated through its application to the stability analysis of an earth dam under rapid drawdown and earthquake conditions.
    Additional Material: 17 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/nag.1610170103
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  • 5
    Electronic Resource
    Electronic Resource
    A globally well-posed finite element algorithm for aerodynamics applications (1991)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 12 (1991), S. 407-441 
    Details
    ISSN: 0271-2091
    Keywords: Compressible Navier-Stokes equations ; Taylor weak statement ; Curvilinear co-ordinate dissipation ; Lyapunov stability theory ; Well-posed boundary conditions ; Finite element semi-discretization ; Implicit Rosenbrock-Runge-Kutta scheme ; Tensor matrix product factorization ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A finite element CFD algorithm is developed for Euler and Navier-Stokes aerodynamic applications. For the linear basis, the resultant approximation is at least second-order-accurate in time and space for synergistic use of three procedures: (1) a Taylor weak statement, which provides for derivation of companion conservation law systems with embedded dispersion-error control mechanisms; (2) a stiffly stable second-order-accurate implicit Rosenbrock-Runge-Kutta temporal algorithm; and (3) a matrix tensor product factorization that permits efficient numerical linear algebra handling of the terminal large-matrix statement. Thorough analyses are presented regarding well-posed boundary conditions for inviscid and viscous flow specifications. Numerical solutions are generated and compared for critical evaluation of quasi-one- and two-dimensional Euler and Navier-Stokes benchmark test problems. Of critical importance, essentially non-oscillatory solutions are uniformly attained for a range of supercritical flow situations with shocks.
    Additional Material: 24 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650120502
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  • 6
    Electronic Resource
    Electronic Resource
    Geometry optimization in cartesian coordinates: The end of the Z-matrix? (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 606-610 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Geometry optimization directly in Cartesian coordinates using the EF and GDIIS algorithms with standard Hessian updating techniques is compared and contrasted with optimization in internal coordinates utilizing the well known Z-matrix formalism. Results on a test set of 20 molecules show that, with an appropriate initial Hessian, optimization in Cartesians is just as efficient as optimization in internals, thus rendering it unnecessary to construct a Z-matrix in situations where Cartesians are readily available, for example from structural databases or graphical model builders.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540120510
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  • 7
    Electronic Resource
    Electronic Resource
    Hybrid Monte Carlo: An efficient algorithm for condensed matter simulation (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 838-846 
    Details
    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 detailed comparison has been made of the performance of molecular dynamics and hybrid Monte Carlo simulation algorithms for calculating thermodynamic properties of 2D Lennard-Jonesium. The hybrid Monte Carlo simulation required an order of magnitude fewer steps than the molecular dynamics simulation to calculate reproducible values of the specific heat. The ergodicity of the two algorithms was compared via the use of intermediate scattering functions. For classical systems the intermediate scattering functions should be real; however, a simple analysis demonstrates that this function will have a significant imaginary component when ergodicity breaks down. For q vectors near the zone boundary, the scattering functions are real for both algorithms. However, for q vectors near the zone center (i.e., harmonic, weakly coupled modes), the scattering function calculated via molecular dynamics had a significantly larger imaginary component than that calculated using hybrid Monte Carlo. Therefore, the hybrid Monte Carlo algorithm is more ergodic and samples phase space more efficiently than molecular dynamics for simulations of 2D Lennard-Jonesium. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150805
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  • 8
    Electronic Resource
    Electronic Resource
    Constrained optimization in cartesian coordinates (1993)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 14 (1993), S. 1339-1346 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Modifications are made to a previously published algorithm for constrained optimization in Cartesian coordinates (J. Comp. Chem., 13, 240, 1992) to incorporate both fixed and dummy atoms. Standard distance and angle constraints can now be specified with respect to dummy atoms, greatly extending the range of constraints that can be handled. Fixed atoms can be eliminated from the optimization space and so there is no need to calculate their gradients resulting in potentially significant savings of CPU time in ab initio computations. Several examples illustrate the range and versatility of the modified algorithm. © John Wiley & Sons, Inc.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540141111
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  • 9
    Electronic Resource
    Electronic Resource
    Geometry optimization in Cartesian coordinates: Constrained optimization (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 240-253 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An efficient algorithm for constrained geometry optimization in Cartesian coordinates is presented. It incorporates mode-following techniques within both the classical method of Lagrange multipliers and the penalty function method. Both constrained minima and transition states can be located and, unlike the standard Z-matrix using internal coordinates, the desired constraints do not have to be satisfied in the initial structure. The algorithm is as efficient as a Z-matrix optimization while presenting several additional advantages.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540130215
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  • 10
    Electronic Resource
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    Techniques for geometry optimization: A comparison of cartesian and natural internal coordinates (1993)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 14 (1993), S. 1085-1100 
    Details
    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 comparison is made between geometry optimization in Cartesian coordinates, using an appropriate initial Hessian, and natural internal coordinates. Results on 33 different molecules covering a wide range of symmetries and structural types demonstrate that both coordinate systems are of comparable efficiency. There is a marked tendency for natural internals to converge to global minima whereas Cartesian optimizations converge to the local minimum closest to the starting geometry. Because they can now be generated automatically from input Cartesians, natural internals are to be preferred over Z-matrix coordinates. General optimization strategies using internal coordinates and/or Cartesians are discussed for both unconstrained and constrained optimization. © John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540140910
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