title: A molecular dynamics study on sI hydrogen hydrate.
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.
authors.affiliation: Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur, 721302, India.
authors.forename: S
authors.initials: S
authors.lastname: Mondal
authors.forename: S
authors.initials: S
authors.lastname: Ghosh
authors.forename: P K
authors.initials: PK
authors.lastname: Chattaraj
mesh_terms: D006859:Hydrogen / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D010100:Oxygen / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: C102851:oxygen clathrate hydrate; D014867:Water; D006859:Hydrogen; D010100:Oxygen