The effect of flexibility on thermodynamic and structural properties in methane hydrates

References

• Sloan , E.D. 1998 . Clathrate Hydrates of Natural Gases , New York : Marcel Dekker Inc. .
   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
• Sizov , V.V. and Piotrovskaya , E.M. 2007 . Computer simulation of methane hydrate cage occupancy . J. Phys. Chem. B , 111 : 2886 – 2890 .
   PubMed Web of Science ®Google Scholar
• Circone , S. , Kirby , S.H. and Stern , L.A. 2005 . Direct measurement of methane hydrate composition along the hydrate equilibrium boundary . J. Phys. Chem. B , 109 : 9468 – 9475 .
   PubMed Web of Science ®Google Scholar
• Circone , S. , Stern , L.A. , Kirby , S.H. , Durham , W.B. , Chakoumakos , B.C. , Rawn , C.J. , Rondinone , A.J. and Ishii , Y. 2003 . CO2 hydrate: Synthesis, composition, structure, dissociation behavior, and a comparison to structure I CH4 hydrate . J. Phys. Chem. B , 107 : 5529 – 5539 .
   Google Scholar
• van-der-Waals , J.H. and Platteeuw , J.C. 1959 . Clathrate solutions . Adv. Chem. Phys. , 2 : 1 – 57 .
   Google Scholar
• Chialvo , A.A. , Houssa , M. and Cummings , P.T. 2002 . Molecular dynamics study of the structure and thermophysical properties of model sI clathrate hydrates . J. Phys. Chem. B , 106 : 442 – 451 .
   Web of Science ®Google Scholar
• Rodger , P.M. 1990 . Stability of gas hydrates . J. Phys. Chem. , 94 : 6080 – 6089 .
   Web of Science ®Google Scholar
• H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, and J. Hermans, Interaction models for water in relation to protein hydration, In Intermolecular Forces: Proceedings of the Fourteenth Jerusalem Symposium on Quantum Chemistry and Biochemistry, Jerusalem (1981).
   Google Scholar
• Berendsen , H.J.C. , Grigera , J.R. and Straatsma , T.P. 1987 . The missing term in effective pair potentials . J. Phys. Chem. , 91 : 6269 – 6271 .
   Web of Science ®Google Scholar
• Mahoney , M.W. and Jorgensen , W.L. 2000 . A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions . J. Chem. Phys. , 112 : 8910 – 8922 .
   Web of Science ®Google Scholar
• Jorgensen , W.L. , Madura , J.D. and Swenson , C.J. 1984 . Optimized intermolecular potential functions for liquid hydrocarbons . J. Am. Chem. Soc. , 106 : 6638 – 6646 .
   Web of Science ®Google Scholar
• Ren , P. and Ponder , J.W. 2003 . Polarizable atomic multipole water model for molecular mechanics simulation . J. Phys. Chem. B , 107 : 5933 – 5947 .
   Web of Science ®Google Scholar
• Yu , H. and van Gunsteren , W.F. 2004 . Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice . J. Chem. Phys. , 121 : 9549 – 9564 .
   PubMed Web of Science ®Google Scholar
• Ogienko , A.G. , Kurnosov , A.V. , Manakov , A.Y. , Larionov , E.G. , Ancharov , A.I. , Sheromov , M.A. and Nesterov , A.N. 2006 . Gas hydrates of argon and methane synthesized at high pressures: Composition, thermal expansion, and self-preservation . J. Phys. Chem. B , 110 : 2840 – 2846 .
   PubMed 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
• van Gunsteren , W.F. and Karplus , M. 1982 . Effect of constraints on the dynamics of macromolecules . Macromolecules , 15 : 1528 – 1544 .
   Web of Science ®Google Scholar
• McMullan , R.K. and Jeffrey , G.A. 1965 . Polyhedral clathrate hydrates. IX. Structure of ethylene oxide hydrate . J. Chem. Phys. , 42 : 2725 – 2732 .
   Web of Science ®Google Scholar
• Bernal , J.D. and Fowler , R.H. 1933 . A theory of water and ionic solution, with particular reference to hydrogen and hydroxyl ions . J. Chem. Phys. , 1 : 515 – 548 .
   Web of Science ®Google Scholar
• Førrisdahl , O.K.R. , Kvamme , B. and Haymet , A.D.J. 1996 . Methane clathrate hydrates: Melting, supercooling and phase separation from molecular dynamics computer simulations . Mol. Phys. , 89 : 819 – 834 .
   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
• Allen , M.P. and Tildesley , D.J. 1987 . Computer Simulation of Liquids , New York : Oxford University Press .
   Google Scholar
• Mizan , T.I. , Savage , P.E. and Ziff , R.M. 1994 . Molecular dynamics of supercritical water using a flexible SPC model . J. Phys. Chem. , 98 : 13067 – 13076 .
   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
• Neumann , M. 1985 . The dielectric constant of water. Computer simulations with the MCY potential . J. Chem. Phys. , 82 : 5663 – 5672 .
   Web of Science ®Google Scholar
• Andersen , H.C.J. 1983 . Rattle: A velocity version of the shake algorithm for molecular dynamics calculations . J. Comput. Phys. , 52 : 24 – 34 .
   Web of Science ®Google Scholar
• Ryckaert , J.P. , Ciccotti , G. and Berendsen , H.J.C. 1977 . Numerical integration of the Cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes . J. Comput. Phys. , 23 : 327 – 341 .
   Web of Science ®Google Scholar
• Wallqvist , A. and Teleman , O. 1991 . Properties of flexible water models . Mol. Phys. , 74 : 515 – 533 .
   Web of Science ®Google Scholar
• Giavarini , C. and Maccioni , F. 2004 . Self-preservation at low pressures of methane hydrates with various gas contents . Ind. Eng. Chem. Res. , 43 : 6616 – 6621 .
   Web of Science ®Google Scholar
• Zhang , J. , Piana , S. , Freij-Ayoub , R. , Rivero , M. and Choi , S.K. 2006 . Molecular dynamics study of methane in water: Diffusion and structure . Mol. Simul. , 32 : 1279 – 1286 .
   Web of Science ®Google Scholar
• Thompson , H. , Soper , A.K. , Buchanan , P. , Aldiwan , N. , Creek , J.L. and Koh , C.A. 2006 . Methane hydrate formation and decomposition: Structural studies via neutron diffraction and empirical potential structure refinement . J. Chem. Phys. , 124 : 164508 – 164512 .
   Google Scholar
• Soper , A.K. 1996 . Empirical potential Monte Carlo simulation of fluid structure . Chem. Phys. , 202 : 295 – 306 .
   Web of Science ®Google Scholar
• Hester , K.C. , Huo , Z. , Ballard , A.L. , Koh , C.A. , Miller , K.T. and Sloan , E.D. 2007 . Thermal expansivity for sI and sII clathrate hydrates . J. Phys. Chem. B , 111 : 8830 – 8835 .
   PubMed Web of Science ®Google Scholar