2016
DOI: 10.1038/srep27417
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Intra-cage dynamics of molecular hydrogen confined in cages of two different dimensions of clathrate hydrates

Abstract: In porous materials the molecular confinement is often realized by means of weak Van der Waals interactions between the molecule and the pore surface. The understanding of the mechanism of such interactions is important for a number of applications. In order to establish the role of the confinement size we have studied the microscopic dynamics of molecular hydrogen stored in the nanocages of clathrate hydrates of two different dimensions. We have found that by varying the size of the pore the diffusive mobilit… Show more

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Cited by 20 publications
(23 citation statements)
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“…From assessing a single to a double exponential fitting strategy [28], we found that the latter gave better-fidelity fits. This is reflective of the 'bifurcated' nature of caged/confined dynamics of guest molecules [28][29][30], which undergo local site-specific vibrational motion, and more diffusive inter-site translations [23,26]. Therefore, the initial decay, τ 1 , is more reflective of local site-specific rattling motion.…”
Section: Methodsmentioning
confidence: 99%
See 3 more Smart Citations
“…From assessing a single to a double exponential fitting strategy [28], we found that the latter gave better-fidelity fits. This is reflective of the 'bifurcated' nature of caged/confined dynamics of guest molecules [28][29][30], which undergo local site-specific vibrational motion, and more diffusive inter-site translations [23,26]. Therefore, the initial decay, τ 1 , is more reflective of local site-specific rattling motion.…”
Section: Methodsmentioning
confidence: 99%
“…Each lifetime was an unbroken sequence of (classical) molecular-dynamics time steps in which a particular guest molecule was closest to a particular midpoint. Unfortunately, PIMD has well-known (in-principle) pathologies with respect to theoretically rigorous time-series representation of dynamical/vibrational properties, so we conducted this moderate towards ambient-temperature analysis (80, 100 and 125 K) for classical propagation only in a manner consistent with QENS studies [26], where quantum phenomena do not dominate [23].…”
Section: Methodsmentioning
confidence: 99%
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“…Confinement imposes dramatic changes on hydrogen behavior and varies strongly depending on the confinement dimensions [21]. H2 confined into small cages exhibits no additional signal to the intense elastic line up to 50 K, the highest temperature studied here (Fig.…”
Section: Results and Analysismentioning
confidence: 69%