MONTE-CARLO SIMULATION OF EQUATION OF STATE AND STRUCTURE OF CHAIN FLUIDS

Monte Carlo simulations are carried out for infinitely stiff freely jo inted chains interacting with Lennard-Jones (LJC) and truncated-shifte d Lennard-Jones (TLJC) potentials. The average intermolecular correlat ion functions are obtained for 16-mer LJC and TLJC models. Comparison of the correlation functions obtained indicates that the TLJC model is able to represent the structure of the LJC system extremely well at h igh densities and temperatures. However, at low densities and temperat ures, the local molecular structures of these two models are quite dif ferent. Compressibility factors for these two models are obtained over a wide range of temperatures and densities. The relative importance o f the two- and three-body contributions to the compressibility factor for LJC and TLJC models is examined.