Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation

We present a new molecular simulation technique for determining partial molar enthalpies in mixtures of gases and liquids from single simulations, without relying on particle insertions, deletions, or identity changes. The method can also be applied to systems with chemical reactions. We demonstrate our method for binary mixtures of Weeks...

Molecular Simulations of Zeolites: Heterogeneous Systems at Equilibrium and Non-Equilibrium