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

Snehanshu Pal, T. K. Kundu


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 results

Keywords: Density Functional Theory, Interaction energy, Incremental encapsulation energy



Density Functional Theory, Interaction energy, Incremental encapsulation energy

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