His PhD thesis focused on improving the accuracy of molecular simulations of 2-phase binary mixtures (in the Gibbs ensemble framework) by describing the two-body intermolecular energies between the different molecular species distinctly in each phase. He derived a potential energy-based model, which proved that there is no unique solution to the problem: fixing the value of the unlike-atom energy parameter arbitrarily in one phase determines the value for the other phase on a zero-error contour that spans a wide parameter space. The model fitted the simulation data superbly.