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  • Engineering  (197)
  • Biochemistry  (37)
  • Wiley-Blackwell  (234)
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  • Wiley-Blackwell  (234)
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  • 1
    Digitale Medien
    Digitale Medien
    A posteriori estimates of the solution error caused by discretization in the finite element, finite difference and boundary element methods (1987)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 24 (1987), S. 1921-1939 
    Details
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: A theory is described which guarantees an upper and lower bound estimate of the discretization error in numerical solutions of elliptic boundary value problems. This method gives bounded global estimates of the error in the energy norm. Pointwise estimates of the error in the solution variable or its derivatives can then be obtained if the numerical solution is exhibiting pointwise monotonic convergence.The versatility of this method is illustrated by its application to numerical solutions from finite element, finite difference and boundary element methods.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/nme.1620241008
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  • 2
    Digitale Medien
    Digitale Medien
    Finite element analysis of nonlinear oscillators (1985)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 21 (1985), S. 409-420 
    Details
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: Presented in this paper is a finite element method for the analysis of nonlinear oscillations which exhibit periodic response. The basic idea of the method is to recast the initial value problem as a boundary value problem in which the domain (that is, period) may be unknown. We apply the method to study the free response of the conservative oscillator ü + mu + ∊f(u)=0, where m is either - 1, 0 or 1, f(u) is an odd nonlinear function, and ∊ need not be small. The harmonically forced case, ü + mu + ∊f(u) = Psin Ωt, is also considered, and it is shown that the superharmonic response can be efficiently calculated using this technique.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/nme.1620210303
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  • 3
    Digitale Medien
    Digitale Medien
    An application of dyadics to the analysis of power transformers (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal of Numerical Modelling: Electronic Networks, Devices and Fields 2 (1989), S. 75-80 
    Details
    ISSN: 0894-3370
    Schlagwort(e): Engineering ; Electrical and Electronics Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Elektrotechnik, Elektronik, Nachrichtentechnik
    Notizen: A simulation of power transformers following switching operations is presented in which each core section is represented by a non-linear inductance, the differential inductance being determined from the flux density in that section of the core. In analysing the resultant circuit model for the transformer it is shown that the circuit equations have dyadic properties which can be used to give a more efficient numerical solution.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jnm.1660020203
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  • 4
    Digitale Medien
    Digitale Medien
    Large deflection elastic-plastic analysis of plate structures by the finite strip method (1989)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 28 (1989), S. 331-358 
    Details
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: The finite strip method is applied to the non-linear analysis of plate structures. Large deflection effects are included via first order non-linearities in the strain-displacement relations, and material non-linearities are included via the von Mises yield criterion and associated flow rule. The virtual work equations are integrated numerically using Gauss quadrature, and the resulting non-linear equations are solved by Newton-Raphson iteration. Numerical results are presented for many applications including uniformly loaded rectangular and I beams, and square plates with either simply supported or clamped ends (or edges). The results are compared with known results from analytical and/or finite element analyses. Finally, a uniformly loaded stiffened panel is analysed and the results are compared with finite element results. In all cases, the results indicate that a single bending mode in the strip direction is sufficient to yield engineering accuracy for design purposes.
    Zusätzliches Material: 23 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/nme.1620280207
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  • 5
    Digitale Medien
    Digitale Medien
    Locally dense basis sets for chemical shift calculations (1989)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 10 (1989), S. 648-659 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Calculations of chemical shifts have been carried out using “locally dense” basis sets for the resonant atom of interest, and smaller, attenuated sets on other atoms in the molecule. For carbon, calculations involving a 6-311G(d) triply split valence set with polarization on the resonant atom and 3-21G atomic bases on other heavy atoms result in good agreement with experiment, and are virtually identical to those found employing the larger basis on all atoms. For species such as nitrogen, oxygen, and fluorine where standard balanced basis sets do not agree well with experiment, use of attenuated sets fail as well. The use of locally dense basis sets permits calculations previously impractical, and the successful application to carbon suggests that the chemical shift is most dependent on the local basis set, and less so on whether or not a balanced or unbalanced calculation is being carried out.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540100507
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  • 6
    Digitale Medien
    Digitale Medien
    Polypentapeptide of elastin: Damping of internal chain dynamics on extension (1989)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 10 (1989), S. 850-855 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Molecular dynamics simulations out to 100 ps have been carried out at 300 K in vacuo on the repeating pentapeptide, (VPGVG), of the elastin fiber. The structure employed in the simulation is a β-spiral (helical structure) with 2.7 pentamers per turn and with a 9.45 Å rise per turn and 21.6 Å rise per turn in the relaxed and extended states, respectively. Large amplitude backbone torsion angle fluctuations are observed in the relaxed state, and significant damping is observed upon extension, particularly in the suspended segments of the β-spiral structure. Accordingly the entropy change an extension was computed and found to be a substantial -1.1 entropy units per residue. The various energy components are compared for relaxed and extended states and the relevance of the results to the molecular mechanism of entropic elasticity is discussed.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540100607
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  • 7
    Digitale Medien
    Digitale Medien
    Two dimensional combined convection in vertical parallel plate ducts, including situations of flow reversal (1988)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 26 (1988), S. 1645-1664 
    Details
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: Numerical solutions are presented for the problem of steady laminar combined convection flows in vertical parallel plate ducts. Axial diffusion is neglected in the analysis and the resulting governing equations, which are of a parabolic nature, are expressed in an implicit finite difference scheme using a vorticity-stream function formulation and are solved using a marching technique. A constant wall temperature boundary condition is used and investigations are restricted to the case Pr = 0.72. A large range of values of the ratio Gr/Re is considered, -300 ≤ Gr/Re ≤ 70, and comparisons are made with the case of pure forced convection. For large values of the ratio |Gr/Re| reverse flow occurs in the duct. A modification to the standard marching technique is introduced and complete solutions are achieved for these situations for the first time. Results are presented in terms of velocity profiles, Nusselt numbers, friction factors and temperature distributions.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/nme.1620260713
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  • 8
    Digitale Medien
    Digitale Medien
    A fast numerical algorithm for calculating electromagnetic waves in an inhomogeneous slab (1989)
    New York, NY [u.a.] : Wiley-Blackwell
    Communications in Applied Numerical Methods 5 (1989), S. 373-381 
    Details
    ISSN: 0748-8025
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: Consider a plane monochromatic electromagnetic wave normally incident on an absorbing dielectric slab, bounded by z = 0 and z = L, and whose electrical parameters ε, μ and σ are arbitrary functions of z. The media on either side of the slab have constant but generally different electrical properties. This paper describes an efficient numerical algorithm for calculating the electromagnetic field within the slab, as well as its absolute reflection and transmission coefficients. The waveform within the slab is represented by a new complex dependent variable satisfying a modified (complex) Helmholtz equation to be solved subject to mixed inhomogeneous conditions at the boundaries of the slab. If derivatives are replaced by nth-order centred differences, the difference equation set is linear, sparse and efficiently solved by direct recursion. In this paper, complex arithmetic is avoided by replacing the complex Helmholtz equation with two coupled, real, second-order ordinary differential equations. An algorithm of second-order accuracy is developed which leads to a bitridiagonal difference equation set. Calculations are carried out for a variable-property slab problem which can also be solved analytically. Numerical comparisons indicate that the method is accurate and efficient enough that a desk-top computer is a practical computational machine.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/cnm.1630050603
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  • 9
    Digitale Medien
    Digitale Medien
    Procedures for residual equilibration and local error estimation in the finite element method (1989)
    New York, NY [u.a.] : Wiley-Blackwell
    Communications in Applied Numerical Methods 5 (1989), S. 497-505 
    Details
    ISSN: 0748-8025
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: Procedures to enforce equilibration of residuals and determine complementary a posteriori error estimates for linear elasticity have been published elsewhere.1-4 Methods for determining the error in stress and displacement have also been proposed.3 Here we discuss an extension to the procedure for equilibrating the residuals and apply it to a simple example. Results for the error in stress and displacement are presented.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/cnm.1630050803
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  • 10
    Digitale Medien
    Digitale Medien
    Ab initio determination of the proton affinities of small neutral and anionic moleculesThis work is dedicated to Professor John Pople in honor of his contributions to computational chemistry and his 60th birthday. (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 321-333 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The proton affinity of a molecule in the gas phase is a fundamental measure of its basicity and is the factor controlling the course of many ion-molecule reactions. In this article, ab initio molecular orbital theory at the MP4/6-311 ++ G(3df, 3pd) level of theory is demonstrated to predict proton affinities (PA's) for small neutral and anionic bases to within 2 kcal mol-1. Furthermore, the errors are random, indicating that there are likely no systematic errors in either the experimental or theoretical PA's. Also, this level of theory is used to calibrate less sophisticated theoretical models which are suitable for larger molecules; the MP4/6-311 ++ G(2d, 2p) and MP2/6-311 ++ G(d, p) theoretical models should be particularly useful. A procedure for predicting the vibrational frequencies for anions is proposed and applied to CH3-, NH2-, OH-, and CN-.
    Zusätzliches Material: 8 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540070309
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