Monte Carlo simulation of semiflexible hard triatomic fluids

Abstract

The density-density and orientational correlations in semiflexible hard triatomic fluids are investigated via Monte Carlo simulations and integral equation theory. The intramolecular correlations, intermolecular site-site and centre of mass pair correlation functions, and molecular axis and segmentsegment orientational correlation functions are monitored for several densities and molecular flexibilities. The properties of the model are found to interpolate smoothly between the limiting cases of freely jointed trimers and rigid linear trimers. A self-consistent implentation of the Chandler-Andersen (RISM) theory is found to be in qualitative and sometimes quantitative agreement with simulations for the site-site correlation functions. The importance of using the same approximations in the RISM theory for both the closure relation and the solvation potential is demonstrated.