The application of molecular characteristics of materials in predicting thermodynamic equilibria

Abstract

• Proposed a novel algorithm to achieve a high rate of convergence in simulating multicomponent two- (liquid-vapor) and three-phase (liquid-liquid-vapor) systems described by cubic equations of state (CEOS). • Proposed a thorough discussion on the breakdown of the system into two or three phases. • For the first time performed three phase calculations for the Trebble-Bishnoi equation of state. Found excellent agreement with experimental data when compared with other CEOS.