Phase equilibria involving gas hydrates are of importance in natural gas recovery and carbon dioxide sequestration. Due to high equilibrium pressures twoand three-phase equilibria for gas hydrates containing systems have been computed using equations of state and van der Waals and Platteeuw model for fugacity of guest components in gas hydrates. So far the inhibition effect has been accounted f...

Recent advances in direct and indirect methods of molecular simulation for studying fluid phase equilibria are reviewed. The emphasis is on phase equilibria for fluids of nonspherical molecules, including ionic fluids, aqueous mixtures, hydrocarbons and chain molecules.

Abstract The development of a consistent framework for Calphad model sensitivity is necessary the rational reduction uncertainty via new models and experiments. In present work, theory was developed, closed‐form expression log‐likelihood gradient Hessian multi‐phase equilibrium measurement presented. inherent locality defined metric mitigated through use Monte Carlo averaging. A case study Cr–N...

This chapter presents an introduction to the rapidly expanding field of molecular simulation methodologies for calculations of fluid-phase coexistence, with particular emphasis on high pressure and supercritical systems. The first part of the chapter deals with methodological issues. The focus is on Monte-Carlo techniques for the determination of free energies and phase equilibria. Particle ins...