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Thermodynamic and Elastic Properties of Polyethylene at Elevated Temperatures

Published online by Cambridge University Press:  26 February 2011

Tahir Cagin ,
Naoki Karasawa ,
Siddhart Dasgupta  and
William A. Goddard III
Tahir Cagin
Affiliation:
Molecular Simulations, Inc, 199 S. Los Robles Ave., Suite 540, Pasadena, CA 91101 Beckman Institute, California Institute of Technology, Pasadena, CA 91125.
Naoki Karasawa
Affiliation:
Beckman Institute, California Institute of Technology, Pasadena, CA 91125.
Siddhart Dasgupta
Affiliation:
Beckman Institute, California Institute of Technology, Pasadena, CA 91125.
William A. Goddard III
Affiliation:
Beckman Institute, California Institute of Technology, Pasadena, CA 91125.
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Abstract

Over the years molecular modeling techniques, such as Molecular Mechanics, Monte Carlo and Molecular Dynamics have been applied to study the equilibrium thermodynamic and mechanical properties of materials. The accuracy of the predictions made by these techniques strongly depend on the force fields employed to represent the interactions in the studied system. Recently developed force field parameters for crystalline polyethylene are shown to reproduce the mechanical properties of polyethylene accurately through molecular mechanics. Here, we will present the statistical fluctuation formulae for the elevated temperature equilibrium thermodynamic and elastic properties in terms of microscopic variables such as energy, enthalpy, pressure, volume, microscopic strain or stress tensors and present preliminary results of our calculations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 61
Copyright
Copyright © Materials Research Society 1992

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