Study for the stability of CO₂ clathrate-hydrate using molecular dynamics simulation

Investigation using molecular dynamics simulation has been conducted in order to clarify the stability and to obtain the fundamental understanding of CO2 clathrate-hydrate. It was revealed from the MD simulation that the CO2 clathrate-hydrate is unstable as compared with both empty and Argon clathrate-hydrates. The reason for the unstableness is discussed based on the database obtained from the simulation. The repulsive force acting between the O atoms of CO2 and O atom in H2O consisting the cage have a destabilizing effect on the CO2 clathrate-hydrate lattice structure.