Abstract
AbstractOver 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.
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