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  • 1
    Electronic Resource
    Electronic Resource
    Ellipsoidal potential parameterization for bisphenol-A polycarbonate (1996)
    Weinheim : Wiley-Blackwell
    Macromolecular Theory and Simulations 5 (1996), S. 1065-1074 
    Details
    ISSN: 1022-1344
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: We present a coarse-grained parameterization for the intra- and intermolecular potential for bisphenol-A polycarbonate (BPA-PC). The parameterization is based on the ellipsoidal-shaped monomer unit model applied to BPA-PC. Because of the symmetries of the model a Lennard-Jones type or even a mere repulsive potential with the usual parameters suffices to model the non-bonded interactions. We determined the potential parameters from ab-initio quantum calculations for the BPA-PC monomer. Results of molecular dynamics simulations using our model compare favourably with experimental data.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mats.1996.040050604
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    A global-update simulation method for polymer systems (1993)
    Basel : Wiley-Blackwell
    Die Makromolekulare Chemie, Theory and Simulations 2 (1993), S. 299-308 
    Details
    ISSN: 1018-5054
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: We describe a hybrid Monte Carlo algorithm, combining molecular dynamics with the Monte Carlo method, applied to the simulation of polymer systems. It is shown that observables are independent of the discretization error, and the performance, i.e., autocorrelation times of observables, is analyzed. For a dense system representing a polyethylene melt, we present data for the pair distribution function and the mean square displacement of a chain in the bulk. We also investigate the possibility of using a scaled Hamiltonian in the algorithm.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mats.1993.040020301
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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