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Title: On the thermodynamic stability of hydrogen hydrates in the presence of promoter molecules

Cage occupancies of hydrogen molecules in a clathrate hydrate have been examined by means of semi-grand canonical Monte Carlo simulations where hydrogen molecules enter into or leave from it in the presence of promoter species. This kind of simulation allows to evaluate the thermodynamic stability via the chemical potential of water at a given temperature and pressure. In order to make a better estimation of the chemical potential, we adopt a different standard state from the corresponding empty one. It is revealed that the present method is indeed effective to minimize errors associated with the numerical simulations.
Authors:
; ;  [1]
  1. Department of Chemistry, Faculty of Science, Okayama University 3-1-1 Tsushima-naka, Kitaku, Okayama 700-8530 (Japan)
Publication Date:
OSTI Identifier:
22261740
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1568; Journal Issue: 1; Conference: International workshop on solar-chemical energy storage (SolChES), Sendai (Japan), 23-28 Jul 2012; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CLATHRATES; COMPUTERIZED SIMULATION; HYDRATES; HYDROGEN; MOLECULES; MONTE CARLO METHOD; STABILITY