TY - CHAP
T1 - Ab initio study of hydrogen hydrate clathrates for hydrogen storage within the ITBL environment
AU - Sluiter, Marcel H.F.
AU - Belosludov, Rodion V.
AU - Jain, Amit
AU - Belosludov, Vladimir R.
AU - Adachi, Hitoshi
AU - Kawazoe, Yoshiyuki
AU - Higuchi, Kenji
AU - Otani, Takayuki
PY - 2003
Y1 - 2003
N2 - 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.
AB - 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.
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U2 - 10.1007/978-3-540-39707-6_27
DO - 10.1007/978-3-540-39707-6_27
M3 - Chapter
AN - SCOPUS:0242370904
SN - 3540203591
SN - 9783540397076
T3 - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
SP - 330
EP - 341
BT - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
A2 - Veidenbaum, Alex
A2 - Joe, Kazuki
A2 - Amano, Hideharu
A2 - Aiso, Hideo
PB - Springer Verlag
ER -