Ab initio study of hydrogen hydrate clathrates for hydrogen storage within the ITBL environment

Marcel H.F. Sluiter, Rodion V. Belosludov, Amit Jain, Vladimir R. Belosludov, Hitoshi Adachi, Yoshiyuki Kawazoe, Kenji Higuchi, Takayuki Otani

Research output: Chapter in Book/Report/Conference proceedingChapter

20 Citations (Scopus)

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.

Original languageEnglish
Title of host publicationLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
EditorsAlex Veidenbaum, Kazuki Joe, Hideharu Amano, Hideo Aiso
PublisherSpringer Verlag
Pages330-341
Number of pages12
ISBN (Print)3540203591, 9783540397076
DOIs
Publication statusPublished - 2003

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume2858
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

ASJC Scopus subject areas

  • Theoretical Computer Science
  • Computer Science(all)

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