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International Conference on Gas Hydrates (ICGH) (6th : 2008)

MOLECULAR DYNAMIC SIMULATIONS OF HYDROGEN STORING IN CLATHRATE HYDRATES Endou, Hajime; Makino, Ken-ichi; Iwamoto, Hiroki; Koba, Yusuke; Nakano, Masashiro

Abstract

The stability of hydrogen clathrate hydrate was investigated using a classical Molecular Dynamic (MD) calculation code “MXDTRICL” as a theoretical approach. Arranging hydrogen molecules one by one into host-frame of the hydrogen hydrates, the inclusion energy of their system was evaluated, where Lennard-Jones potential and two types of TIP4P potentials were adopted on the MD calculations as intermolecular potentials. From the result, it is concluded that multiple molecules are included in both large and small cages so that the storage density could attain higher than 6wt% for any potential. Observation of the movement of H2 molecules in the cage under various conditions revealed that H2 molecules are not stable in the cage and a few part of the H2 molecules come in and go out of the cage through the center hole between hexagons.

Item Metadata

Title
MOLECULAR DYNAMIC SIMULATIONS OF HYDROGEN STORING IN CLATHRATE HYDRATES
Creator
Endou, Hajime; Makino, Ken-ichi; Iwamoto, Hiroki; Koba, Yusuke; Nakano, Masashiro
Contributor
University of British Columbia. Department of Chemical and Biological Engineering; International Conference on Gas Hydrates (6th : 2008 : Vancouver, B.C.)
Date Issued
2008-07
Description
The stability of hydrogen clathrate hydrate was investigated using a classical Molecular Dynamic (MD) calculation code “MXDTRICL” as a theoretical approach. Arranging hydrogen molecules one by one into host-frame of the hydrogen hydrates, the inclusion energy of their system was evaluated, where Lennard-Jones potential and two types of TIP4P potentials were adopted on the MD calculations as intermolecular potentials. From the result, it is concluded that multiple molecules are included in both large and small cages so that the storage density could attain higher than 6wt% for any potential. Observation of the movement of H2 molecules in the cage under various conditions revealed that H2 molecules are not stable in the cage and a few part of the H2 molecules come in and go out of the cage through the center hole between hexagons.
Extent
223095 bytes
Subject
Hydrogen hydrates; Molecular Dynamics calculation; Inclusion Potential
Genre
Conference Paper
Type
Text
File Format
application/pdf
Language
eng
Date Available
2008-08-07
Provider
Vancouver : University of British Columbia Library
Rights
Attribution-NonCommercial-NoDerivatives 4.0 International
DOI
10.14288/1.0041074
URI
http://hdl.handle.net/2429/1291
Affiliation
Non UBC
Citation
Endou, Hajime; Makino, Ken-ichi; Iwamoto, Hiroki; Koba, Yusuke; Nakano, Masashiro. 2008. MOLECULAR DYNAMIC SIMULATIONS OF HYDROGEN STORING IN CLATHRATE HYDRATES. Proceedings of the 6th International Conference on Gas Hydrates (ICGH 2008), Vancouver, British Columbia, CANADA, July 6-10, 2008.
Peer Review Status
Unreviewed
Copyright Holder
Endou, Hajime
Rights URI
http://creativecommons.org/licenses/by-nc-nd/4.0/
Aggregated Source Repository
DSpace

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Attribution-NonCommercial-NoDerivatives 4.0 International