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  • 1
    Electronic Resource
    Electronic Resource
    Surface tension of amorphous polymer films (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 10075-10081 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We study the surface tension for thin, amorphous polymer films by means of computer simulation. Using molecular dynamics, we present surface tension measurements via the fluctuation spectrum of capillary waves in the long-wavelength limit for sufficiently large systems. We find good agreement with a theory based on continuum mechanics. In addition, we observe the spreading of the surface thickness with increasing lateral system size, an effect which allows another estimate of the surface tension. Furthermore, we studied the correlation between two surfaces and measured the transverse length scale by varying the film thickness. We also present data of the temperature dependence of the bulk density of the polymer film and the thickness of the surface region in the regime above the glass transition temperature. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477683
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  • 2
    Electronic Resource
    Electronic Resource
    Description of noble gas diffusion in a polymer matrix by a hopping model (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 9550-9557 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a new heuristic model which describes the diffusion of noble gas atoms inside a polymer matrix. The motion of the gas atoms consists of movements inside small areas called traps and of hops between different traps. Whether an atom enters another trap during a molecular dynamics (MD) simulation is determined by observing a new quantity called cage overlap. This criterion is independent of size, time, and temperature scales of the system. The resulting motions are quantitatively described by probability distributions and correlation functions. We measure these distributions for three example systems of helium, argon, and krypton atoms inside a polyethylene matrix using MD simulations. Then we verify the model by comparing results from direct simulations of the hopping model with initial results from the MD. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476403
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  • 3
    Electronic Resource
    Electronic Resource
    A new model with non-spherical interactions for dense polymer systems (1995)
    Springer
    Journal of computer-aided materials design 2 (1995), S. 1-8 
    Details
    ISSN: 1573-4900
    Keywords: Monte Carlo ; Modelling ; BPA-PC ; Ellipsoidal model ; Non-spherical interactions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Summary We introduce a new general model for the simulation of dense macromolecular systems. It consists of basic ellipsoidally shaped units stringed together to form chains, including branched and side chains. The ellipsoidally shaped unit can vary in its principal axes, allowing for flexible modeling of a chain. The variation in the main principal axis is used for the intramolecular potential of the bond type. Intramolecular units interact through a harmonic bond-angle potential and the intermolecular interaction is modelled by a confocally decreasing Lennard-Jones potential. We present the model for the special case of a polycarbonate and indicate the generalization to other cases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00701677
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  • 4
    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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