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We present a single-particle Lennard-Jones (L-J) model for CO2 and N2.Simplified L-J models for other small polyatomic molecules can be obtainedfollowing the methodology described herein. The phase-coexistence diagrams ofsingle-component systems computed using the proposed single-particle models forCO2 and N2 agree well with experimental data over a wide range of temperatures.These diagrams are computed using the Markov Chain Monte Carlo (MC) methodbased on the Gibbs-NVT ensemble. This good agreement validates the proposedsimplified models. That is, with properly selected parameters, thesingle-particle models have similar accuracy in predicting gas-phase propertiesas more complex, state-of-the-art molecular models. To further test thesesingle-particle models, three binary mixtures of CH4, CO2 and N2 are studiedusing a Gibbs-NPT ensemble. These results are compared against experimentaldata over a wide range of pressures. The single-particle model has similaraccuracy in the gas phase as traditional models although its deviation in theliquid phase is greater. The simplified model improves the computationalefficiency significantly, particularly in the case of high liquid density wherethe acceptance rate of the particle-swap trial move increases. The MC methodbased on Gibbs-NVT ensemble is a viable alternative to simulatephase-coexistence of fluid mixtures. We compare, at constant temperature andpressure, the Gibbs-NPT and Gibbs-NVT ensembles to analyze their performancedifferences and results consistency. As theoretically predicted, the agreementbetween the simulations implies that Gibbs-NVT can be used to validateGibbs-NPT predictions when experimental data is not available.

Phase-coexistence Simulations of Fluid Mixtures by the Markov Chain Monte Carlo Method Using Single-Particle Models