抄録
This paper describes free energy of structure-H hydrates. In order to make a guideline for predicting the equilibrium pressures of structure-H hydrates, we calculated the free energy changes of structure-H hydrates formed with the different values of σ and ε of small-molecule guest substances by using molecular dynamics (MD) simulations. MD simulations of 180 unit cells of the hydrates were performed under constant pressure of 4MPa and temperature of 280K. At σ of 3.7A and ε of 2.0kJ/mol, the free energy became lowest.
