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Title: The effect of host relaxation and dynamics on guest molecule dynamics in H2/tetrahydrofuran-hydrate
Authors: Peterson, VK
Shoko, E
Kearley, GJ
Keywords: Host
Molecular dynamics method
Neutron diffraction
Potential energy
Isotopic exchange
Issue Date: Jan-2011
Publisher: Royal Society of Chemistry
Citation: Peterson, 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/c0fd00034e
Abstract: We 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 Society
Gov't Doc #: 3854
ISSN: 1364-5498
Appears in Collections:Journal Articles

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