@inproceedings{e74da54348ac44ca9a2de244d2309f76,
title = "On the thermodynamic stability of hydrogen hydrates in the presence of promoter molecules",
abstract = "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.",
keywords = "hydrogen clathrate hydrates, promoter molecule, statistical mechanics, thermodynamics",
author = "Takato Nakayama and Masakazu Matsumoto and Hideki Tanaka",
note = "Funding Information: This work was supported by grant-in-aid and the Strategic Programs for Innovative Research (SPIRE), MEXT, and also by the Computational Materials Science Initiative (CMSI), Japan. Publisher Copyright: {\textcopyright} 2013 AIP Publishing LLC.; 1st International Workshop on Solar Chemical Energy Storage, SolChES 2012 ; Conference date: 23-07-2012 Through 28-07-2012",
year = "2013",
doi = "10.1063/1.4848090",
language = "English",
series = "AIP Conference Proceedings",
publisher = "American Institute of Physics Inc.",
pages = "46--52",
editor = "Katsushi Fujii and Masakazu Sugiyama and Shin Nakamura",
booktitle = "Solar Chemical Energy Storage, SolChES 2012",
}