Molecular simulation of thermodynamic properties of liquids

The increase in accuracy of quantum chemical calculations of intermolecular interaction energies in recent years has resulted in the development of state of the art ab initio potentials that have a qualitative advantage over empirical alternatives. In this work, a number of recent ab initio potentials are, for the first time, used in molecular simulation calculations of a variety of physical properties of liquid noble gases. The calculations demonstrate the accuracy of the theoretical models. It is also demonstrated how the moderate quantum nature of liquid neon, and many-body interactions in argon and krypton can be efficiently addressed.