Quantized Water Clusters Around Apolar Molecules

In order to understand the mechanism of gas hydrate kinetics and to explore the existance of other new cavities in the hydrate structure, we have used Molecular Dynamics (MD) simulation to study a system comprising two Lennard-Jones particles and 214 water molecules. Equilibrium structure and properties of twelve cases have been investigated. Our findings were as follows: •Apolar molecules promote spherical liquid water clusters in a hydrate-like labile cavity.•The size of the cavity and the coordination number is dependent upon the size of the apolar molecule.•The coordination number of water molecules is quantized in jumps of four.•Similarities are observed between the labile cavities and cavities in solid hydrates and in other chemical structures such as Buckminsterfullerene.•Such a simulation procedure suggests the possibility of other clusters which may exist in yet-to-be-found hydrates. A separate question involves whether such suggested cavities can be combined with other cavities into a space-filling crystal.