The pressure second virial coefficient of vibrating symmetric triatomic molecules

Abstract

The effect of molecular flexibility on the pressure second virial coefficient B has been evaluated for both linear molecules related to CS 2 and nonlinear symmetric triatomic molecules derived from CS~. Our results show that these effects will not be significant in evaluating pairwise intermolecular potentials for these molecules. Earlier, we found this also to be the case for linear diatomic molecules. This result is different from the case of water, where much larger contributions (up to 10%) were reported by Refson et al. The dominant contribution to B is caused by molecular bond bending in both linear and nonlinear molecules and is very sensitive to the degree of nonlinearly of the molecule.

Structure and dynamics of liquid CS2: Going from ambient to elevated pressure conditions

“…In view of these facts, Zhu et al 65 reported a new potential model for liquid CS2 composed of intermolecular LJ atom-atom and Coulombic electrostatic terms plus a third term describing the intramolecular harmonic vibrations. This model has been further used in a number of forthcoming simulation studies mainly at ambient conditions 31,[75][76][77] .…”

Transport properties of dense fluid mixtures using nonequilibrium molecular dynamics. [Viscosity and thermal conductivity of continuous, or polydisperse mixtures]

“…Finally, we will also investigate the effect of electrostatic forces (dipole and quadrupole moments, etc.) and molecular flexibility (such as bond angle vibrations [27]) on these transport properties. Some work has been done previously on the effect of electrostatic forces on pure fluids [12], but our main interest will be to study mixtures.…”