Molecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser

References

• Subramanian , S. and Sloan , E.D. Jr . 2002 . Trends in vibrational frequencies of guests trapped in clathrate hydrate cages . J. Phys. Chem. B , 106 : 4348 – 4355 .
   Web of Science ®Google Scholar
• Suess , E. , Bohrmann , G. , Greinert , J. and Lausch , E. 1999 . Flammable ice . Sci. Am. , 281 : 52 – 59 .
   Google Scholar
• Sloan , E.D. Jr . 1998 . Clathrate Hydrates of Natural Gases , 2nd ed. , New York : Marcel Dekker .
   Google Scholar
• Mao , W.L. , Mao , H.K. , Goncharov , A.F. , Struzhkin , V.V. , Guo , Q. , Hu , J. , Shu , J. , Hemley , R.J. , Somayazulu , M. and Zhao , Y. 2002 . Hydrogen clusters in clathrate hydrate . Science , 297 : 2247 – 2249 .
   PubMed Web of Science ®Google Scholar
• Florusse , J.L. , Peters , C.J. , Schoonman , J. , Hester , K.C. , Koh , C.A. , Dec , S.F. , Marsh , K.N. and Sloan , E.D. Jr . 2004 . Stable low-pressure hydrogen clusters stored in a binary clathrate hydrate . Science , 306 : 469 – 471 .
   PubMed Web of Science ®Google Scholar
• Lee , H. , Lee , J.W. , Kim , D.Y. , Park , J. , Seo , Y.T. , Zeng , H.I. , Moudrakovski , L. , Ratcliffe , C.I. and Ripmeester , J.A. 2005 . Tuning clathrate hydrates for hydrogen storage . Nature , 434 : 743 – 746 .
   PubMed Web of Science ®Google Scholar
• Hashimoto , S. , Sugahara , T. , Sato , H. and Ohgaki , K. 2007 . Thermodynamic stability of H2+tetrahydrofuran mixed gas hydrate in non-stoichiometric aqueous solutions . J. Chem. Eng. Data , 52 : 517 – 520 .
   Google Scholar
• Alavi , S. , Ripmeester , J.A. and Klug , D.D. 2006 . Molecular-dynamics simulations of binary structure II hydrogen . J. Chem. Phys. , 124 014704
   Google Scholar
• Patchkovskii , S. and Tse , J.S. 2003 . Thermodynamic stability of hydrogen clathrate . Proc. Natl Acad. Sci. USA , 100 : 14645 – 14650 .
   PubMed Web of Science ®Google Scholar
• Alavi , S. , Ripmeester , J.A. and Klug , D.D. 2005 . Molecular-dynamics study of structure II hydrogen clathrates . J. Chem. Phys. , 123 024507
   Google Scholar
• Kirchner , M.T. , Boese , R. , Billups , W.E. and Norman , L.R. 2004 . Gas hydrate single-crystal structure analyses . J. Am. Chem. Soc. , 126 : 9407 – 9412 .
   PubMed 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
• 2006 . Materials Studio, Version 4.0 , San Diego, CA : Accelrys Software, Inc. .
   Google Scholar
• Andersen , H.C. 1980 . Molecular dynamics simulations at constant pressure and/or temperature . J. Chem. Phys. , 72 : 2384 – 2393 .
   Web of Science ®Google Scholar
• Berendsen , H.J.C. , Postma , J.P.M. , van Gunsteren , W.F. , DiNola , 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
• Verlet , L. 1967 . Computer experiments on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules . Phys. Rev. , 159 : 98 – 103 .
   Web of Science ®Google Scholar
• Frisch , M.J. , Trucks , G.W. , Schlegel , H.B. , Scuseria , G.E. , Robb , M.A. , Cheeseman , J.R. , Montgomery , J.A. Jr , Vreven , T. , Kudin , K.N. , Burant , J.C. , Millam , J.M. , Iyengar , S.S. , Tomasi , J. , Barone , V. , Mennucci , B. , Cossi , M. , Scalmani , G. , Rega , N. , Petersson , G.A. , Nakatsuji , H. , Hada , M. , Ehara , M. , Toyota , K. , Fukuda , R. , Hasegawa , J. , Ishida , M. , Nakajima , T. , Honda , Y. , Kitao , O. , Nakai , H. , Klene , M. , Li , X. , Knox , J.E. , Hratchian , H.P. , Cross , J.B. , Adamo , C. , Jaramillo , J. , Gomperts , R. , Stratmann , R.E. , Yazyev , O. , Austin , A.J. , Cammi , R. , Pomelli , C. , Ochterski , J.W. , Ayala , P.Y. , Morokuma , K. , Voth , G.A. , Salvador , P. , Dannenberg , J.J. , Zakrzewski , V.G. , Dapprich , S. , Daniels , A.D. , Strain , M.C. , Farkas , O. , Malick , D.K. , Rabuck , A.D. , Raghavachari , K. , Foresman , J.B. , Ortiz , J.V. , Cui , Q. , Baboul , A.G. , Clifford , S. , Cioslowski , J. , Stefanov , B.B. , Liu , G. , Liashenko , A. , Piskorz , P. , Komaromi , I. , Martin , R.L. , Fox , D.J. , Keith , T. , Al-Laham , M.A. , Peng , C.Y. , Nanayakkara , A. , Challacombe , M. , Gill , P.M.W. , Johnson , B. , Chen , W. , Wong , M.W. , Gonzalez , C. and Pople , J.A. 2004 . Gaussian 03, Revision C.02 , Wallingford, CT : Gaussian .
   Google Scholar
• Ding , L.Y. , Geng , C.Y. , Zhao , Y.H. , He , X.F. and Wen , H. 2008 . Molecular dynamics simulation for surface melting and self-preservation effect of methane hydrate . Sci. China Ser. B Chem. , 51 : 651 – 660 .
   Google Scholar
• Ding , L.Y. , Geng , C.Y. , Zhao , Y.H. and Wen , H. 2007 . Molecular dynamics simulation on the dissociation process of methane hydrates . Mol. Simul. , 33 : 1005 – 1016 .
   Web of Science ®Google Scholar