Excess Thermodynamic Properties of CO2+ C2H6Mixtures from MD Simulations

Abstract

Abstract This paper reports excess Gibbs free energy, excess enthalpy, and excess volume from isothermal-isobaric molecular dynamics simulations of carbon dioxide + ethane mixtures at T = 230 K, 260 K, P = 15.5 MPa, and x = 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, and 0.9. The overall agreement of our calculations with experiments is excellent. The excess Gibbs free energies were calculated by two different methods. They showed that the energy difference method for swapping particles of CO2 into particles of C2H6 yields more reliable values.