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Report No.

${it Ab initio}$ study of hydrogen hydrate clathrates for hydrogen storage within the ITBL environment

Sluiter, M. H. F.*; Belosludov, R. V.*; Jain, A.*; Belosludov, V. R.*; Adachi, Hitoshi*; Kawazoe, Yoshiyuki*; Higuchi, Kenji; Otani, Takayuki

Recently, for the first time a hydrate clathrate was discovered with hydrogen. Aside from the great technological promise that is inherent in storing hydorogen at high density at modest pressures, there is great scientefic 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 occpancy using highly accrate ${it ab initio}$ computer simulations in a parameter survey. To carry out these extraordinary demanding computations a distributed ${it ab initio}$ code has been developed using the SuperSINET with the ITBL software as the top-layer.



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