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