STUDY FOR THE STABILITY OF CO_2 CLATHRATE-HYDRATE USING MOLECULAR DYNAMICS SIMULATION

摘要

Investigation using molecular dynamics simulation has been conducted in order to clarify the stability and to obtain the fundamental understanding of CO_2 clathrate-hydrate. It was revealed from the MD simulation that the CO_2 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 CO_2 and O atom in H_2O consisting the cage have a destabilizing effect on the CO_2 clathrate-hydrate lattice structure.