Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state

Monte Carlo simulation (MC) is combined with equations of state (EoS) to develop a methodology for the calculation of the vapor–liquid equilibrium (VLE) of multicomponent hydrocarbon mixtures with high asymmetry. MC simulations are used for the calculation of the VLE of binary methane mixtures with long n-alkanes, for a wide range of...

Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte Carlo

Chemical potentials of coexisting gas and liquid phases for water, methanol, hydrogen sulphide and carbon dioxide for the temperature range (Formula presented.) K to (Formula presented.) K are computed using two different methodologies: (1) Widom’s test particle insertion (WTPI) method in the conventional Gibbs Ensemble (GE), and (2) the...