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A molecular dynamics study on sI hydrogen hydrate

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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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Acknowledgments

We would like to thank Professors Sundaram Balasubramanian, Thomas Heine, Sanjoy Bandhyopadhyay, Valeria Molinero, and Grigory S. Smirnov for their help in various ways. One of us (PKC) would like to thank Professors Alejandro Toro-Labbe and Jane S. Murray for kindly inviting him to contribute in this special issue of Journal of Molecular Modeling honoring Professor Peter Politzer, Indo-EU HYPOMAP project for financial assistance and DST, New Delhi for the Sir J. C. Bose National Fellowship.

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Authors and Affiliations

  1. Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur, 721302, India

    S. Mondal & P. K. Chattaraj

  2. Department of Metallurgical & Materials Engineering, Indian Institute of Technology, Kharagpur, 721302, India

    S. Ghosh

Authors
  1. S. Mondal
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  2. S. Ghosh
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  3. P. K. Chattaraj
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Corresponding authors

Correspondence to S. Ghosh or P. K. Chattaraj.

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Dedicated to Professor Peter Politzer

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Mondal, S., Ghosh, S. & Chattaraj, P.K. A molecular dynamics study on sI hydrogen hydrate. J Mol Model 19, 2785–2790 (2013). https://doi.org/10.1007/s00894-012-1625-7

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  • DOI: https://doi.org/10.1007/s00894-012-1625-7

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