One force field for predicting multiple thermodynamic properties of liquid and vapor ethylene oxide

Abstract Molecular dynamics (MD) and Monte Carlo (MC) methods were applied to calculate thermodynamic properties of ethylene oxide in liquid and vapor phases. The calculations were based on the TEAM force field that was derived based on quantum mechanics data, liquid density and heat of vaporization. Without any modification, the force field was applied to predict various thermodynamic properties including vapor–liquid coexistence curves, critical points, second virial coefficient, isothermal compressibility, surface tensions, shear viscosities and thermal conductivities. Good agreements between the calculated and experimental data are obtained for most properties predicted. Although some of the deviations require further investigation, the force field appears to be transferable for predicting multiple thermodynamic properties.

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