The newest hydrate structure, Structure H, which has three cavities (one of which is large enough to contain petroleum components) will be studied, and higher-order hydrates will be explored with molecular-dynamics simulations. Phase equilibria for two systems will be measured to lay the foundation for statistical-thermodynamics modelling: methane+adamantane and methane+1methyl-pentane. Exploration for new hydrate cavities will be done by computationally growing a dissolved apolar molecule surrounded by discrete clusters of water molecules. This is an exploratory, high-risk, high-gain project to attempt to define a framework for future gas-hydrate research. The analogy between such hydrate structures and carbon structures known as Buckminsterfullerenes ("Buckyballs") will be used.
