Classical force field molecular simulation enables us to predict phase diagram at wide variety of conditions, and to provide energetics background of the phases with the structural understanding. Above the vapor-liquid critical point, the vapor-liquid equilibrium curve – which separates liquid and vapor phases – terminates, and the two phases merge forming a supercritical fluid (SCF) phase. Physicochemical properties of SCF such as density, diffusivity, viscosity, and dielectric constant can be tunable at large scale by changing temperature, pressure and composition making it a promising reaction and separation media. Therefore, the final aim of the project is to design systems with certain properties having industrially relevance by means of molecular simulations.
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