A Simple Lennard-Jones Model for Computer Simulation of Conformational Disorder in Molecular Crystals

Abstract

A simple generalized model is proposed to describe the phenomenon of conformational disordering in molecular crystals. The model represents a classical two-dimensional system of “conformationally flexible” particles interacting through a modified, orientation- and conformation-dependent Lennard-Jones potential. Monte Carlo simulation of the phase behavior of the model system shows that the model is quite adequate to describe all essential features inherent in the transitions to the conformationally disordered state.

Key Words:

• CONDIS transition
• 2 dim-LJ system
• internal degree of freedom