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

doi:10.1007/978-3-540-39707-6_27

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 proceeding › Chapter

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 language	English
Title of host publication	Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Editors	Alex Veidenbaum, Kazuki Joe, Hideharu Amano, Hideo Aiso
Publisher	Springer Verlag
Pages	330-341
Number of pages	12
ISBN (Print)	3540203591, 9783540397076
DOIs	https://doi.org/10.1007/978-3-540-39707-6_27
Publication status	Published - 2003

Publication series

Name	Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume	2858
ISSN (Print)	0302-9743
ISSN (Electronic)	1611-3349

ASJC Scopus subject areas

Theoretical Computer Science
Computer Science(all)

Access to Document

10.1007/978-3-540-39707-6_27

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Cite this

Sluiter, M. H. F., Belosludov, R. V., Jain, A., Belosludov, V. R., Adachi, H., Kawazoe, Y., Higuchi, K., & Otani, T. (2003). Ab initio study of hydrogen hydrate clathrates for hydrogen storage within the ITBL environment. In A. Veidenbaum, K. Joe, H. Amano, & H. Aiso (Eds.), Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (pp. 330-341). (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 2858). Springer Verlag. https://doi.org/10.1007/978-3-540-39707-6_27

Ab initio study of hydrogen hydrate clathrates for hydrogen storage within the ITBL environment. / Sluiter, Marcel H.F.; Belosludov, Rodion V.; Jain, Amit; Belosludov, Vladimir R.; Adachi, Hitoshi; Kawazoe, Yoshiyuki; Higuchi, Kenji; Otani, Takayuki.

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). ed. / Alex Veidenbaum; Kazuki Joe; Hideharu Amano; Hideo Aiso. Springer Verlag, 2003. p. 330-341 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 2858).

Research output: Chapter in Book/Report/Conference proceeding › Chapter

Sluiter, MHF, Belosludov, RV, Jain, A, Belosludov, VR, Adachi, H, Kawazoe, Y, Higuchi, K & Otani, T 2003, Ab initio study of hydrogen hydrate clathrates for hydrogen storage within the ITBL environment. in A Veidenbaum, K Joe, H Amano & H Aiso (eds), Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), vol. 2858, Springer Verlag, pp. 330-341. https://doi.org/10.1007/978-3-540-39707-6_27

Sluiter MHF, Belosludov RV, Jain A, Belosludov VR, Adachi H, Kawazoe Y et al. Ab initio study of hydrogen hydrate clathrates for hydrogen storage within the ITBL environment. In Veidenbaum A, Joe K, Amano H, Aiso H, editors, Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). Springer Verlag. 2003. p. 330-341. (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)). https://doi.org/10.1007/978-3-540-39707-6_27

Sluiter, Marcel H.F. ; Belosludov, Rodion V. ; Jain, Amit ; Belosludov, Vladimir R. ; Adachi, Hitoshi ; Kawazoe, Yoshiyuki ; Higuchi, Kenji ; Otani, Takayuki. / Ab initio study of hydrogen hydrate clathrates for hydrogen storage within the ITBL environment. Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). editor / Alex Veidenbaum ; Kazuki Joe ; Hideharu Amano ; Hideo Aiso. Springer Verlag, 2003. pp. 330-341 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)).

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