Thermodynamic and Elastic Properties of Polyethylene at Elevated
Cagin-T, Karasawa-N, Dasgupta-S and Goddard-WA
Computational Methods in Materials Science, 278, 61-66 (1992).
Eds. J. E. Mark, M. E. Glicksman, S.P. Marsh
Over the years molecular modeling techniques, such as Molecular
Mechanics, Monte Carlo and Molecular Dynamics have been applied to
study the equilibrium properties of materials. The accuracy of these
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 and stress tensors and present preliminary
results of our calculations.