Xj. Li et Yc. Chiew, MONTE-CARLO SIMULATION OF EQUATION OF STATE AND STRUCTURE OF CHAIN FLUIDS, Chemical Engineering Science, 49(17), 1994, pp. 2805-2813
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.