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3 publications

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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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    The Effect of Methanol on 512 Methane Hydrate Cage Cluster ¬– A Molecular Dynamics Study

    By Pal S, Kundu T. K

    Abstract: Molecular dynamic simulation study of methane hydrate cluster having 27 methane encapsulated pentagonal dodecahedron (512) hydrate cage with and without presence of eight methanol molecules in supercell has been performed to evalute the effect of methanol on the stability and formation of methane hydrate cluster. Methanol is found to act as an effective methane hydrate inhibitor below 30 atm pressure for 240 K and below 90 atm pressure for 250 …

    Published in Journal of Petroleum Engineering & Technology · Vol. 4, Issue 2, 2014 · pp. 16–24 Read article

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