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  • 1
    Electronic Resource
    Electronic Resource
    Use of coupled-cluster based linear response theory and multireference hermitian MBPT to IP calculations of HF (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 205-210 
    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: We report in this paper the results of outer and inner valence IP calculations for the HF molecule using two different many-body methods for the direct evaluation of energy differences. The first is the nonperturbative coupled-cluster based linear response theory (LRT) and the second is the hermitian open-shell many-body perturbation theory (MBPT). A Huzinaga-Dunning (9s5p→ 5s3p/3s) basis has been used. LRT uses an “ionization operator” S as in the equation of motion method (EOM) to generate the ionized states from a coupled-cluster type of ground state. S is chosen to consist of single ionization and ionization-cum-shake-up operators, thus treating the Koopmans as well as the shake-up states on equal footing. LRT would thus be capable of computing both the outer and the inner valence regions with equal facility. This is borne out by the results. For the open-shell MBPT, the model space is chosen to be spanned by the singly ionized determinants. The convergence of the results for the inner valence region is slow, and the results obtained from the [2, 1] Pade' approximants are presented. Unlike the LRT, the inner valence region is not reproduced with full complexity in MBPT, indicating that it is essential to modify the theory by way of expanding the model space to contain the shake-up determinants also.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290210
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  • 2
    Electronic Resource
    Electronic Resource
    Boundary conformed co-ordinate systems for selected two-dimensional fluid flow problems. Part II: Application of the BFG method (1986)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 6 (1986), S. 529-539 
    Details
    ISSN: 0271-2091
    Keywords: Shallow Water Equations ; Boundary Fitted Grids ; Time Dependent Solution Domains ; Free Surface Problems ; 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: This paper gives the results of an application of the SWEs (shallow water equations) to a part of the Hamburg harbour area, which is a complex flow domain, using the BFG approach, outlined in Part I. The results of a grid doubling procedure generating the desired computational grid from a coarse initial mesh are also presented. A second class of problems which is addressed, demands time-dependent co-ordinate systems. The problems which are solved are the free surface problem for a moving wave which eventually breaks and for a wave which is reflected by the solid walls of a rectangular basin.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650060804
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  • 3
    Electronic Resource
    Electronic Resource
    Boundary conformed co-ordinate systems for selected two-dimensional fluid flow problems. Part I: Generation of BFGs (1986)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 6 (1986), S. 507-527 
    Details
    ISSN: 0271-2091
    Keywords: Computational Fluids Dynamics ; Numerical Grid Generation ; Two-dimensional Fluid Flow Problems ; 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: In this paper the generation of general curvilinear co-ordinate systems for use in selected two-dimensional fluid flow problems is presented. The curvilinear co-ordinate systems are obtained from the numerical solution of a system of Poisson equations. The computational grids obtained by this technique allow for curved grid lines such that the boundary of the solution domain coincides with a grid line. Hence, these meshes are called boundary fitted grids (BFG). The physical solution area is mapped onto a set of connected rectangles in the transformed (computational) plane which form a composite mesh. All numerical calculations are performed in the transformed plane. Since the computational domain is a rectangle and a uniform grid with mesh spacings Δξ = Δη = 1 (in two-dimensions) is used, the computer programming is substantially facilitated. By means of control functions, which form the r.h.s. of the Poisson equations, the clustering of grid lines or grid points is governed. This allows a very fine resolution at certain specified locations and includes adaptive grid generation. The first two sections outline the general features of BFGs, and in section 3 the general transformation rules along with the necessary concepts of differential geometry are given. In section 4 the transformed grid generation equations are derived and control functions are specified. Expressions for grid adaptation arc also presented. Section 5 briefly discusses the numerical solution of the transformed grid generation equations using sucessive overrelaxation and shows a sample calculation where the FAS (full approximation scheme) multigrid technique was employed. In the companion paper (Part II), the application of the BFG method to selected fluid flow problems is addressed.
    Additional Material: 17 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650060803
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  • 4
    Electronic Resource
    Electronic Resource
    A study on blends of nylon-6 and nylon-66 (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Applied Polymer Science 31 (1986), S. 747-762 
    Details
    ISSN: 0021-8995
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Blending of nylon-6 and nylon-66 was carried out by coextrusion in the whole range of compositions with particular emphasis on small amounts of one polymer in the other. Most significant improvement in properties is achieved at low blend compositions in which the minor component remains amorphous while severely affecting the crystallization behavior of the major component. The nylon-6-rich blends crystallize predominantly in the γ-crystalline form, whereas the nylon-66-rich blends exhibit low crystallinity. Because of this property, the blends are more easily drawable, giving rise to a more highly oriented structure with improved tensile properties and uniformity. High tenacity and modulus are observed in drawn blends containing 70% nylon 6 and 30% nylon-66.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/app.1986.070310301
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  • 5
    Electronic Resource
    Electronic Resource
    Application of the composite model for the mechanical properties of high density polyethylene (1986)
    New York : Wiley-Blackwell
    Die Makromolekulare Chemie 187 (1986), S. 1009-1015 
    Details
    ISSN: 0025-116X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The existing models of high density polyethylene (HDPE) fail to tackle effectively the development of mechanical anisotropy on drawing at different temperatures. This paper is concerned with the theoretical interpretation of the anisotropic elastic properties of HDPE by applying the composite model proposed by the authors. The model takes into account the change in orientation and crystallinity on drawing. As far as the orientational changes on drawing are concerned, it is seen that the pseudo affine deformation law tan θ = φ(n) · tan θ′ with φ(n) = n-3/2 is applicable at -60°C only. It is further found that the two parameter analytical form of φ(n) reproduces the correct orientational changes on drawing for the entire temperature range from -60 to 100°C. The agreement of the calculated values of E0 and E90 over the entire temperature range at all drawing ratios is quite satisfactory.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/macp.1986.021870429
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  • 6
    Electronic Resource
    Electronic Resource
    Unified study of the mechanical and optical properties of polyoxymethylene applying the composite model for the temperature range from -60 to 120°C (1986)
    New York : Wiley-Blackwell
    Die Makromolekulare Chemie 187 (1986), S. 1017-1022 
    Details
    ISSN: 0025-116X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: A unified study of the optical and mechanical properties of polyoxymethylene (POM) is attempted in the framework of the composite model for a wide range of temperature (-60 to 120°C) which covers a region well below and above the γ-relaxation temperature. It was found that the existing two phase models for semicrystalline polymers are not adequate for interpreting the mechanical properties of POM over a wide temperature and drawing ratio range. The composite model takes into consideration the effects due to the change in crystallinity and orientation on drawing. The elastic moduli of the composite units are also calculated in terms of those of its constituents. The orientational changes on drawing were directly computed from the birefringence data. It was observed that the general agreement of the calculated and experimental values of the elastic moduli over the entire temperature and drawing ratio range is quite satisfactory.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/macp.1986.021870430
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  • 7
    Electronic Resource
    Electronic Resource
    Composite model calculation of the mechanical properties of polypropylene (1986)
    New York : Wiley-Blackwell
    Die Makromolekulare Chemie 187 (1986), S. 1023-1034 
    Details
    ISSN: 0025-116X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The theoretical interpretation of the anisotropic elastic properties of polypropylene is given. It was found that none of the existing models provide a unified description of the mechanical and optical properties of ultradrawn polypropylene. The composite model proposed by the authors, which takes into account the change in orientation and crystallinity on drawing, was applied to investigate the elastic moduli data of polypropylene for a wide range of temperature (-40 to 110°C) and over the entire drawing ratio range. The relationship between θ and θ′, the angles made by the C-axis of the composite unit with drawing direction, was found to be adequately described by the relation tan θ = φ(n) tan θ′. It was further observed that φ(n) in the above relation obtained from birefringence data predicts the correct orientational changes on drawing for the temperature range -40 to 24°C. This makes the evaluation of mechanical properties possible without introducing any arbitrary parameter. However, it is noticed that a particular analytical form of φ(n) with two parameters is quite successful in interpreting the mechanical properties data over the entire temperature range. The abrupt changes of the parameters at certain temperatures seem to be correlated with the β-relaxation and glass transition temperature.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/macp.1986.021870431
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