Temperature and pressure dependence of methane correlations and osmotic second virial coefficients in water

摘要: We report methane’s osmotic virial coefficient over the temperatures 275 to 370 K and pressures from 1 bar up 5000 evaluated using molecular simulations of a united-atom description methane in TIP4P/2005 water. In first half this work, we describe an approach for calculating water-mediated contribution methane–methane potential-of-mean force all separations down complete overlap. The enthalpic, entropic, heat capacity, volumetric, compressibility, thermal expansivity contributions interaction free energy are subsequently extracted these by fitting thermodynamic expansion simulated state points. second correlation functions used evaluate its temperature–pressure plane. coefficients McMillan–Mayer function integral shown be excellent agreement with those determined conc...