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  • Computational Chemistry and Molecular Modeling  (3)
  • bluff bodies  (1)
  • dynamic  (1)
  • Wiley-Blackwell  (5)
  • Elsevier
  • 1995-1999  (2)
  • 1980-1984  (3)
  • 1
    Electronic Resource
    Electronic Resource
    Self-consistent calculation of 1s2s3S state of helium and heliumlike ions (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 283-291 
    Details
    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: In this paper we present a simple method within the coupled Hartree-Fock framework to calculate the 1s2s 3S state of helium and heliumlike ions. The results are in very good agreement with those obtained by the use of multiterm correlated wave functions. Some interesting observations associated with the wave function are presented.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190209
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  • 2
    Electronic Resource
    Electronic Resource
    Self-consistent calculation of 1s2s1S state wave function of helium (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 995-1003 
    Details
    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 simple self consistent variation perturbation method in the coupled Hartree-Fock scheme has been proposed to calculate 1s2s 1S state of the He atom. The present paper deals with an 1s2s 1S wave function in which all the relevant orthogonality conditions are imposed in successive stages. The resulting wave functions together with some interesting features are discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560180407
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  • 3
    Electronic Resource
    Electronic Resource
    Interaction of tylophorinidine with lysozyme (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 523-531 
    Details
    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 interaction of tylophorinidine (TPD) with lysozyme - a model protein - with biological activity, was investigated by determining its fluorescence and by assessing its activity under various conditions. The results indicated that TPD associated with lysozyme at pH 9.2 efficiently with an association constant Ka of 3.3 X 104 M-1 at 26°C. Ka increased with the increasing temperature in the range 26 to 55°C; the calculated enthalpy change ΔH was found to be 2.3 kcal/mol. Under the same conditions as above TPD also associated with the free amino acid tryptophan with a Ka of 1.7 X 104 M-1 indicating half the efficiency of its association with protein lysozyme. TPD associated lysozyme was less active than the uncomplexed enzyme in the above temperature range although beyond 45°C the inhibition was more significant. The results imply that TPD binds lysozyme outside the cleft region in the temperature range studied here. However, with increasing temperature the cleft region is gradually widened and/or the whole molecule is expanded such that the accommodation of whole or part of the TPD molecule is facilitated leading to the blockage of lytic activity.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200224
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  • 4
    Electronic Resource
    Electronic Resource
    ONSET OF ASYMMETRY: FLOW PAST CIRCULAR AND ELLIPTIC CYLINDERS (1996)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 23 (1996), S. 1327-1345 
    Details
    ISSN: 0271-2091
    Keywords: unsteady flows ; incompressible viscous flows ; onset of asymmetry ; Navier-Stokes equations ; finite difference method ; bluff bodies ; 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 computational study of the development of two- dimensional unsteady viscous incompressible flow around a circular cylinder and elliptic cylinders is undertaken at a Reynolds number of 10,000. A higher- order upwind scheme is used to solve the Navier-Stokes equations by the finite difference method in order to study the onset of computed asymmetry around bluff bodies. For the computed cases the ellipses develop asymmetry much earlier than the circular cylinder. The receptivity of the computed flows in the presence of discrete roughness and surface vibration is studied. Finally, the role of discrete roughness in triggering asymmetry for flow past a circular cylinder is studied and compared with flow visualization experiments at Re=10,000
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    STATIC AND DYNAMIC APPLICATIONS OF A FIVE NODED HORIZONTALLY CURVED BEAM ELEMENT WITH SHEAR DEFORMATION (1997)
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 40 (1997), S. 1801-1819 
    Details
    ISSN: 0029-5981
    Keywords: higher order ; curved beam ; dynamic ; elastic base ; vibration ; Engineering ; Numerical Methods and Modeling
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mathematics , Technology
    Notes: A five-noded thirteen DOF horizontally curved beam element with or without an elastic base is presented. One set of fourth-degree Lagrangian polynomials in natural co-ordinates is used for interpolation of beam geometry and vertical displacement while the angles of transverse rotation and twist are interpolated by another set of third-degree polynomials. For elastic subgrade, the reactive forces offered at any point are assumed to be proportional to the corresponding displacements at that point. The effect of shear deformation is accounted for in the stiffness matrix. In mass matrix evaluation, for dynamic problems, translational as well as rotary intertias have been considered and studied separately. For numerical integration of the stiffness matrix, a four-point Gaussian scheme has been found to be adequate. Numerical results for a number of sample problems and their comparison with analytical solutions have been presented for circular as well as for non-circular curved beams. Displacements, bending moment and torque for static loading with or without elastic foundation, as well as natural frequencies and mode shapes are computed for different cases. Examples include the problem of a cantilever beam of spiral geometry with different parametric values of the spiral and the agreement with the analytical results establishes the efficacy of the element. The performance of the element has been found be be excellent in both static and dynamic conditions. Sufficient details are presented so that the formulation may be readily used. It is hoped that the large number of numerical illustrations will elucidate the validity and the range of applicability of the element and will also serve as benchmark for future researchers. © 1997 by John Wiley & Sons, Ltd.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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