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A molecular dynamics study on sI hydrogen hydrate |
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| Authors: | S Mondal S Ghosh P K Chattaraj |
| Institution: | 1. Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur, 721302, India 2. Department of Metallurgical & Materials Engineering, Indian Institute of Technology, Kharagpur, 721302, India |
| Abstract: | A molecular dynamics simulation is carried out to explore the possibility of using sI clathrate hydrate as hydrogen storage material. Metastable hydrogen hydrate structures are generated using the LAMMPS software. Different binding energies and radial distribution functions provide important insights into the behavior of the various types of hydrogen and oxygen atoms present in the system. Clathrate hydrate cages become more stable in the presence of guest molecules like hydrogen. Metastable sI hydrogen hydrate studied by classical molecular dynamics simulation |
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