Quantum and classical inter-cage hopping of hydrogen molecules in clathrate hydrate: temperature and cage-occupation effects
Author:
Affiliation:
1. School of Chemical and Bioprocess Engineering
2. University College Dublin
3. Belfield
4. Ireland
Abstract
The free-energy barriers for hydrogen hopping between clathrate-hydrate cavities were evaluated at 50–200 K. Nuclear quantum effects are significant.
Funder
Science Foundation Ireland
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2017/CP/C6CP06531G
Reference26 articles.
1. Free-Energy Calculations of the Intercage Hopping Barriers of Hydrogen Molecules in Clathrate Hydrates
2. Low barriers for hydrogen diffusion in sII clathrate
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4. Path Integral Molecular Dynamics Study of Small H2 Clusters in the Large Cage of Structure II Clathrate Hydrate: Temperature Dependence of Quantum Spatial Distributions
5. Structure and Dynamics of Hydrogen Molecules in the Novel Clathrate Hydrate by High Pressure Neutron Diffraction
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