Ab Initio Study of Hydrogen Hydrate Clathrates for Hydrogen Storage within the ITBL Environment

Abstract.

Recently, for the first time a hydrate clathrate was discovered with hydrogen. Aside from the great technological promise that is inherent in storing hydrogen at high density at modest pressures, there is great scientific interest as this would constitute the first hydrate clathrate with multiple guest molecules per cage. The multiple cage occupancy is controversial, and reproducibility of the experiments has been questioned. Therefore, in this study we try to illucidate the remarkable stability of the hydrogen hydrate clathrate, and determine the thermodynamically most favored cage occupancy using highly accurate ab initio computer simulations in a parameter survey. To carry out these extraordinary demanding computations a distributed ab initio code has been developed using the SuperSINET with the Information Technology Based Laboratory (ITBL) software as the top-layer.