Theoretical Prediction of Maximum Number of Methane Molecule Accommodation in Unit Cages of S-I Clathrate Structure

作者

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Density Functional Theory##common.commaListSeparator## Interaction energy##common.commaListSeparator## Incremental encapsulation energy

摘要

Density Functional Theory (DFT) based simulations have been performed to determine maximum possible number of methane molecule accommodation in unit cages of methane hydrate structure-I (S-I). Interaction energy, encapsulation energy and incremental encapsulation energy are calculated using B3LYP functional and 6-31+G(d) basis set. Nuclear magnetic resonance and Raman spectroscopy of one methane encapsulated are predicted at B3LYP/6-31G(d) level for 51262hydrate cage. Maximum one methane molecule accommodation both in 512 and 51262cage is possible as per B3LYP/6-31+G(d) calculations. Theoretically predicted maximum number of methane molecule accommodation, NMR and Raman spectra are in good agreement with experimental resultsKeywords: Density Functional Theory, Interaction energy, Incremental encapsulation energy 

作者簡介

  • ##submission.authorWithAffiliation##
    Senior Research Fellow,Department of Metallurgy and Material Engineering
  • ##submission.authorWithAffiliation##
    Assistant Professor Department of Metallurgy and Material Engineering

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出版日期

2012-08-20

期號

卷 2 期 2 (2012)

分類

Review Articles

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