ABSTRACT
This chapter aims to highlight achievements in recent years on the use of molecular simulation and molecular thermodynamics for the prediction of properties of complex chemical systems and materials to be used for the development of new industrial processes and products in line with the goal of sustainable development. It presents an Molecular Dynamics (MD) approach for the calculation of phase coexistence conditions of gas hydrates and in particular of methane. The chapter outlines the methodology for three-phase equilibrium calculations and provide a brief discussion of the obtained results for hydrates of pure gases, as well as hydrates of some characteristic binary, ternary, and quaternary mixtures. The critical role of molecular thermodynamics in the design of new sustainable processes and products is undisputed. A number of representative examples were illustrated from ongoing research projects in Texas A&M University at Qatar and National Center for Scientific Research "Demokritos" in Athens, Greece.
