2015
DOI: 10.1063/1.4932681
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Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights

Abstract: Equilibrium molecular dynamics (MD) simulations have been performed on cubic (sI and sII) polymorphs of methane hydrate, and hexagonal ice (ice Ih), to study the dynamical properties of hydrogen-bond vibrations and hydrogen-bond self-energy. It was found that hydrogen-bond energies are greatest in magnitude in sI hydrates, followed by sII, and their energies are least in magnitude in ice Ih. This is consistent with recent MD-based findings on thermal conductivities for these various materials [N. J. English an… Show more

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Cited by 7 publications
(8 citation statements)
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“…28 Indeed, it is important to consider the host-host interactions contained in the H-bonded solid network formed by the water molecules that are the main constituent of a gas hydrate. 29 As an example, the encapsulation of strong acids within the water cages leads to generate H-bond defects (breaking the socalled ice rule) within the water network modifying the H-bonded water dynamics [30][31][32] and physicochemical properties such as hydrate stability 33 or formation kinetics 34 . The structural stability of the nitrogen hydrate must therefore be investigated considering both guest-host and host-host interactions.…”
mentioning
confidence: 99%
“…28 Indeed, it is important to consider the host-host interactions contained in the H-bonded solid network formed by the water molecules that are the main constituent of a gas hydrate. 29 As an example, the encapsulation of strong acids within the water cages leads to generate H-bond defects (breaking the socalled ice rule) within the water network modifying the H-bonded water dynamics [30][31][32] and physicochemical properties such as hydrate stability 33 or formation kinetics 34 . The structural stability of the nitrogen hydrate must therefore be investigated considering both guest-host and host-host interactions.…”
mentioning
confidence: 99%
“…Over longer (experimental) time scales, this e/m-response would be of interest to the macroscopic, experimental dielectric-response measurements of Bertie et al, 66,67 which established that water molecules rotate about half as rapidly as those in ice, even though the hydrogen bonds are similar in strength to those in ice. 68 Rick and Freeman 69 elucidated the proton-disorderpropagation mechanisms explaining this dielectric response, using hybrid Monte Carlo and MD, but this would not be possible with deterministic NEMD in the presence of e/m fields. Substantially longer simulations, approaching milliseconds in relatively intense e/m fields, such as those studied here, would be needed to probe e/m-field effects on enhancing rotational motion in host-lattice water molecules, thereby accelerating the underlying proton-disorder-propagation mechanisms and leading to more rapid dielectric relaxation (and a corresponding lower dielectric constant).…”
Section: Resultsmentioning
confidence: 99%
“…Given that both ice and clathrates have the same number of nearest and second-nearest neighbours, but not for third-nearest (as radial distribution functions in Ref. 13 show starkly), this is also the point at which hydrogen-bonded topologies diverge.…”
Section: Resultsmentioning
confidence: 99%
“…1 of Ref. 13), which is the point at which hydrogenbonded topologies diverge. There is much similarity between sI and sII hydrate results, given the ratio of pentagonal and hexagonal rings is similar in both; this is also reflected in INS data 17 -cf.…”
Section: Discussionmentioning
confidence: 99%
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