Determination of the Gibbs free energy of gas replacement in SI clathrate hydrates by molecular simulation

The thermodynamic feasibility of extracting CH4 gas from its hydrate clathrate by CO2 replacement is analyzed by molecular dynamics simulation. The approach to this investigation is the proof-of-principles and the development of the molecular tools to study the replacement equilibrium process. The effect of the water (model) description on the free energy of the replacement process is discussed and some relevant implications regarding the real process are addressed.