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3 publications

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

    By Snehanshu Pal, T. K. Kundu

    Abstract: 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 51262 hydrate cage. Maximum one methane molecule accommodation both in 512 …

    Published in Journal of Petroleum Engineering & Technology · Vol. 2, Issue 1-3, 2012 · pp. 116–122 Read article

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    Methane Encapsulation in 51264 Clathrate Cage: A Theoretical Study

    By Pal S, T. K. Kundu

    Abstract: An explicit analysis of 51264 clathrate hydrate cage having different numbers of methane guest molecules encapsulation has been performed depending on calculated interaction energies, encapsulation energies, HOMO-LUMO energies and Raman spectroscopy using density functional theory with B3LYP functional and 6-31G(d) basis set. It is observed from this study that one methane molecule accommodation is most amiable process and theoretically maximum two methane molecules encapsulation is feasible in 51264 clathrate cage …

    Published in Journal of Petroleum Engineering & Technology · Vol. 2, Issue 1-3, 2012 · pp. 65–72 Read article

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    Dodecahedron Methane Hydrate Cage Structure – An Ab initio Study

    By Pal S, T. K. Kundu

    Abstract: Comparative study of 512clathrate hydrate cage having different numbers of methane guest molecules encapsulation is carried out by calculating interaction energy, encapsulation energy and thermo-chemical stability parameters using density functional theory-based calculation with B3LYP functional and 6-31G(d) basis set. Nuclear magnetic resonance spectroscopy(NMR), Infrared spectroscopy (IR spectroscopy) and Raman spectroscopy of empty and methane encapsulated 512clathrate hydrate cages, change in Gibbs free energy and methane hydrate formation enthalpy are predicted …

    Published in Journal of Petroleum Engineering & Technology · Vol. 2, Issue 1-3, 2012 · pp. 51–64 Read article

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