Lower virial coefficients of primitive models of polar and associating fluids

Abstract

With respect to technical problems associated with simulations of primitive models of polar and associating fluids at low temperatures and/or high densities, another possibility to determine numerically their phase behavior and estimate the location of the critical point is via the virial expansion. However, neither the determination of the virial coefficients is straightforward. The second and third virial coefficients of primitive models of four associating fluids (ammonia, ethanol, methanol and water) and three polar fluids (acetone, carbon dioxide and hydrogen sulfide) were therefore determined using a recently developed Metropolis-like Monte Carlo integration method.