The effect of host relaxation and dynamics on guest molecule dynamics in H2/tetrahydrofuran-hydrate

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dc.contributor.authorPeterson, VKen_AU
dc.contributor.authorShoko, Een_AU
dc.contributor.authorKearley, GJen_AU
dc.date.accessioned2012-01-11T02:06:42Zen_AU
dc.date.available2012-01-11T02:06:42Zen_AU
dc.date.issued2011-01en_AU
dc.date.statistics2012-01-11en_AU
dc.description.abstractWe use ab initio molecular dynamics simulations to obtain classically the effects of H2O cage motions on the potential-energy surface (PES) of encapsulated H2 in the H2/tetrahydrofuran-hydrate system. The significant differences between the PES for the H2 in rigid and flexible cages that we find will influence calculation of the quantum dynamics of the H2. Part of these differences arises from the relaxation of the H2O cage around the classical H2, with a second part arising from the coupling of both translational and rotational motions of H2 with the H2O cage. We find that isotopic substitution of 2H for 1H of the H2O cage affects the coupling, which has implications for experiments that require the use of 2H2O, including inelastic neutron scattering that uses 2H2O cages in order to focus on the H2 guest dynamics. Overall, this work emphasizes the importance of taking into account cage dynamics in any approach used to understand the dynamics of H2 guests in porous framework materials. © 2011, American Chemical Societyen_AU
dc.identifier.citationPeterson, V.K., Shoko, E., Kearley, G.J. (2011). The effect of host relaxation and dynamics on guest molecule dynamics in H(2)/tetrahydrofuran-hydrate. Faraday Discussions, 151, 37-46. doi:/10.1039/c0fd00034een_AU
dc.identifier.govdoc3854en_AU
dc.identifier.issn1364-5498en_AU
dc.identifier.journaltitleFaraday Discussionsen_AU
dc.identifier.pagination37-46en_AU
dc.identifier.urihttp://dx.doi.org/10.1039/c0fd00034een_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/3976en_AU
dc.identifier.volume151en_AU
dc.language.isoenen_AU
dc.publisherRoyal Society of Chemistryen_AU
dc.subjectHosten_AU
dc.subjectMolecular dynamics methoden_AU
dc.subjectNeutron diffractionen_AU
dc.subjectClathratesen_AU
dc.subjectPotential energyen_AU
dc.subjectIsotopic exchangeen_AU
dc.titleThe effect of host relaxation and dynamics on guest molecule dynamics in H2/tetrahydrofuran-hydrateen_AU
dc.typeJournal Articleen_AU
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