Molecular dynamics simulations of hydrogen bonding in clathrate hydrates with ammonia and methanol guest molecules

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DOIResolve DOI: http://doi.org/10.1021/je5006517
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TypeArticle
Journal titleJournal of Chemical and Engineering Data
ISSN0021-9568
Volume60
Issue2
Pages389397; # of pages: 9
SubjectAmmonia; Free energy; Gas hydrates; Hydration; Hydrogen; Methane; Methanol; Molecular dynamics; Molecules; Organic solvents; Proton transfer; Binary clathrate hydrates; Clathrate hydrate; Free-energy calculations; Hydrogen bonding interactions; Intermolecular potentials; Molecular dynamics simulations; Structural perturbation; Thermodynamic integration; Hydrogen bonds
Abstract
Publication date
PublisherACS Publications
LanguageEnglish
AffiliationNational Research Council Canada; Security and Disruptive Technologies
Peer reviewedYes
NPARC number21275843
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Record identifiere521c8d6-1fed-4c24-b9f5-fb4811994437
Record created2015-07-14
Record modified2016-05-09
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