Dynamic properties of methane, water and methane hydrates using computational simulations

References

• Sloan , E.D. 1998 . Clathrate Hydrates of Natural Gases , New York : Marcel Dekker .
   Google Scholar
• Hirai , H. , Kondo , T. , Hasegawa , M. , Yagi , T. , Yamamoto , Y. , Komai , T. , Nagashima , K. , Sakashita , M. , Fujihisa , H. and Aoki , K. 2000 . Methane hydrate behaviour under high pressure . J. Phys. Chem. B , 104 : 1429 – 1433 .
   Web of Science ®Google Scholar
• Udachin , K.A. , Ratcliffe , C.I. and Ripmeester , J.A. 2002 . Single crystal diffraction studies of structure I, II and H hydrates: Structure, cage occupancy and composition . J. Supramol. Chem. , 2 : 405 – 408 .
   Google Scholar
• Ripmeester , J.A. and Ratcliffe , C.I. 1988 . Low-temperature cross-polarization/magic angle spinning 13C NMR of solid methane hydrates: Structure, cage occupancy, and hydration number . J. Phys. Chem. , 92 : 337 – 339 .
   Web of Science ®Google Scholar
• Sum , A.K. , Burrus , R.C. and Sloan , E.D. 1997 . Measurement of clathrate hydrates via Raman spectroscopy . J. Phys. Chem. B , 101 : 7371 – 7377 .
   Web of Science ®Google Scholar
• Sloan , E.D. , Subramanian , S. , Matthews , P.N. , Lederhos , J.P. and Khokar , A.A. 1998 . Quantifying hydrate formation and kinetic inhibition . Ind. Eng. Chem. Res. , 37 : 3124 – 3132 .
   Web of Science ®Google Scholar
• Subramanian , S. and Sloan , E.D. 1999 . Molecular measurements of methane hydrate formation . Fluid Phase Equ. , 158 : 813 – 820 .
   Web of Science ®Google Scholar
• Shimizu , H. , Kumazaki , T. , Kume , T. and Sasaki , S. 2002 . In situ observations of high pressure phase transformations in a synthetic methane hydrate . J. Phys. Chem. B , 106 : 30 – 33 .
   Web of Science ®Google Scholar
• Yoon , J.H. , Kawamura , T. , Yamamoto , Y. and Komai , T. 2004 . Transformation of methane hydrate to carbon dioxide hydrate: In situ Raman spectroscopic observations . J. Phys. Chem. A , 108 : 5057 – 5059 .
   Web of Science ®Google Scholar
• Tse , J.S. , Ratcliffe , C.I. , Powell , B.M. , Sears , V.F. and Handa , Y.P. 1997 . Rotational and traslational motions of trapped methane. Incoherent inelastic neutron scattering of methane hydrate . J. Phys. Chem. A , 101 : 4491 – 4495 .
   Web of Science ®Google Scholar
• Tse , J.S. , Klein , M.L. and McDonald , I.R. 1983 . Molecular dynamics studies of ice Ic and the structure I clathrate hydrate of methane . J. Phys. Chem. , 87 : 4198 – 4203 .
   Web of Science ®Google Scholar
• Tse , J.S. , Klein , M.L. and McDonald , I.R. 1984 . Computer simulation studies of the structure I clathrate hydrates of methane, tetrafluoromethane, cyclopropane, and ethylene oxide . J. Chem. Phys. , 81 : 6146 – 6153 .
   Web of Science ®Google Scholar
• Itoh , H. and Kawamura , K. 2000 . Molecular dynamics simulations of clathrate hydrate. Intramolecular vibrations of methane . Ann. New York Acad. Sci. , 912 : 693 – 701 .
   Web of Science ®Google Scholar
• English , N.J. and MacElroy , J.M.D. 2003 . Structural and dynamical properties of methane clathrate hydrates . J. Comput. Chem. , 24 : 1569 – 1581 .
   PubMed Web of Science ®Google Scholar
• Greathouse , J.A. and Cygan , R.T. 2006 . Vibrational spectra of methane clathrate hydrates from molecular dynamics simulation . J. Phys. Chem. B , 110 : 6428 – 6431 .
   PubMed Web of Science ®Google Scholar
• Jiang , H. , Jordan , K.D. and Taylor , C.E. 2007 . Molecular dynamics simulations of methane hydrate using polarizable force fields . J. Phys. Chem. B , 111 : 6486 – 6492 .
   PubMed Web of Science ®Google Scholar
• Martí , J. , Padró , J.A. and Guardia , E. 1993 . Computer simulation of molecular motions in liquids: Infrared spectra of water and heavy water . Mol. Simul. , 11 : 321 – 336 .
   Web of Science ®Google Scholar
• Teleman , O. , Jönsson , B. and Engström , S. 1987 . A molecular dynamics simulation of a water model with intramolecular degrees of freedom . Mol. Phys. , 60 : 193 – 203 .
   Web of Science ®Google Scholar
• Jorgensen , W.L. , Maxwell , D.S. and Tirado-Rives , J. 1996 . Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquid . J. Am. Chem. Soc. , 118 : 11225 – 11236 .
   Web of Science ®Google Scholar
• Swope , W.C. , Andersen , H.C. , Berens , P.H. and Wilson , K.R. 1982 . A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters . J. Chem. Phys. , 76 : 637 – 649 .
   Web of Science ®Google Scholar
• Berendsen , H.J.C. , Postma , J.P.M. , van Gunsteren , W.F. , di Nola , A. and Haak , J.R. 1984 . Molecular dynamics with coupling to an external bath . J. Chem. Phys. , 81 : 3684 – 3690 .
   Web of Science ®Google Scholar
• Bopp , P. 1986 . A study of the vibrational motions of water in an aqueous CaCl2 solution . Chem. Phys. , 106 : 205 – 212 .
   Web of Science ®Google Scholar
• Wu , H. , Sasaki , S. and Shimizu , H. 1995 . High-pressure Raman study of dense methane . J. Raman Spectrosc. , 26 : 963 – 967 .
   Web of Science ®Google Scholar
• Nakano , S. , Moritoki , M. and Ohgaki , K. 1999 . High-pressure phase equilibrium and Raman microprobe spectroscopic studies on the methane hydrate system . J. Chem. Eng. Data , 44 : 254 – 257 .
   Web of Science ®Google Scholar
• Ugliengo , P. , Viterbo , D. and Chiari , G. 1993 . MOLDRAW: Molecular graphics on a personal computer . Z. Kristallogr. , 207 : 9 – 23 .
   Web of Science ®Google Scholar
• Pimentel , G.C. and Charles , S.W. 1963 . Infrared spectral perturbations in matrix experiments . Pure Appl. Chem. , 7 : 111 – 123 .
   Google Scholar