Thermodynamics of multipolar Kihara fluids. Results from Monte Carlo simulations and molecular discrete perturbation theory

We present a systematic study of the vapor-liquid equilibria of prolate Kihara fluids embedding both dipole and quadrupole moments Monte Carlo simulations and perturbation theory methods. The agreement between both approaches is good and allows to shed light on some general features of molecular models whose distribution of charge can be modeled as a dipole plus a quadrupole moments. The validation of the equation of state does lead as a byproduct to a rapid, uncommon, and powerful instrument able to widen the frontiers of perturbation theory for molecular fluids and their mixtures.

Automated summary

We systematically studied the vapor-liquid equilibria of prolate Kihara fluids with dipole and quadrupole moments using Monte Carlo simulations and perturbation theory methods. The good agreement between the two approaches provides insights into the general features of molecular models with a distribution of charge modeled as a dipole plus quadrupole moments. The validation of the equation of state leads to a rapid, uncommon, and powerful instrument to expand the boundaries of perturbation theory for molecular fluids and their mixtures.