A test of the mean density approximation for Lennard-Jones mixtures with large size ratios

摘要: The mean density approximation for mixture radial distribution functions plays a central role in modern corresponding-states theories. This is reasonably accurate systems that do not differ widely size and energy ratios which are nearly equimolar. As the ratio increases, however, or if one approaches an infinite dilution of components, becomes progressively worse, especially small molecule pair. In attempt to better understand improve this approximation, isothermal molecular dynamics simulations have been performed on series Lennard-Jones mixtures. Thermodynamic properties, including functions, obtained at seven compositions ranging from 5 95 mol%. all cases was fixed two three were investigated, ɛ22/ɛ11=0.5, 1.0, 1.5. results compared with modification integrals evaluated proposed.