Equation-of-state parameters for pure polymers by molecular dynamics simulations

Authors

  • Maurizio Fermeglia,

    1. Dept. of Chemical, Environmental and Raw Materials Engineering, University of Trieste, I-34127 Trieste, Italy
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  • Sabrina Pricl

    Corresponding author
    1. Dept. of Chemical, Environmental and Raw Materials Engineering, University of Trieste, I-34127 Trieste, Italy
    • Dept. of Chemical, Environmental and Raw Materials Engineering, University of Trieste, I-34127 Trieste, Italy
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Abstract

Two new procedures, based on molecular mechanics and molecular dynamics computer simulations, are presented for estimating the PHSCT EOS and the LF EOS parameters of a set of four polymers of industrial relevance and to predict their PVT behavior. These new, original methods offer good results, are relatively inexpensive, are absolutely general, and can be applied in principle to any equation of state, provided the model parameters have a well-defined physical meaning.

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