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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...
Widom insertion method coupled with canonical ensemble (NVT) molecular simulations based on different force fields was utilized to calculate Henry's law constants (HLCs) of several common gas molecules, N 2 , O 2 , CH 4 , and CO 2 , in liquid ethylene oxide and ethanol. Several simulation options, including insertion grid densities, liquid densities, force field models,...
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