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  • 1995-1999  (3)
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  • 1
    Electronic Resource
    Electronic Resource
    Phase equilibria in binary polymer blends: Integral equation approach (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 10042-10052 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Phase equilibria in polymer blends are studied using the polymer reference interaction model (PRISM) theory and expanded Gibbs ensemble (EGE) simulations. The fluctuation theory of Kirkwood and Buff is generalized to polyatomic fluids and used in conjunction with self-consistent PRISM; the formalism discussed here permits direct calculation of the volume and Gibbs free energy of mixing of polymer blends at constant temperature and pressure. Theoretical predictions for the volume of mixing are in good agreement with constant pressure simulations of binary polymer blends. Miscibility diagrams for polymer blends predicted by the theory are consistent with the results of EGE simulations. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477673
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Simulation of phase equilibria for polymer–supercritical solvent mixtures (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 4647-4653 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Phase equilibria for mixtures of a polymer and a supercritical solvent are investigated by means of expanded Gibbs ensemble simulations. Both lower and upper critical solution temperature (LCST and UCST) phenomena are observed for such systems. A closed-loop phase diagram is observed for systems with no specific interactions. The results of our simulations for Lennard-Jones polymer–solvent mixtures are in qualitative agreement with experimental data for polymers in supercritical solvents. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475875
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  • 3
    Electronic Resource
    Electronic Resource
    Structure of binary polymer blends: Multiple time step hybrid Monte Carlo simulations and self-consistent integral-equation theory (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 8247-8256 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A newly developed self-consistent formulation of the polymer reference interaction site model (PRISM) theory is used to predict the structure of binary polymer blends. Theoretical radial distribution functions are compared to those obtained from hybrid Monte Carlo simulations of mixtures of Lennard-Jones chains. A multiple time step method is implemented to increase the efficiency of the simulations. We examine both the cases of atomic and molecular closures and consider both conventional and self-consistent PRISM. We find that, overall, theoretical distribution functions are in good agreement with simulation. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470189
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    Paper (German National Licenses)
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