STABILITY OF GAS HYDRATES

Molecular dynamics computer simulations have been used to examine the validity of the assumptions upon which the cell theory of gas hydrates is based. It was found that one of these approximations - that the free energy of the water crystal is unaffected by the presence of guest molecules in the interstices of its lattice structure - is inappropriate for gas hydrates. On the basis of our calculations it is conjectured that kinetic effects may be more important than thermodynamic considerations in predicting the conditions under which gas hydrates may be expected to form. © 1990 American Chemical Society.