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Decomposition and Diffusion of Methane Hydrate in Porous Medium Molecular Dynamics Simulation
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Author: Longlong Li, Ping Guo
Abstract: This paper uses molecular dynamics simulation of methane hydrate decomposition and diffusion in porous media. This paper examines microscopic characteristics parameters of hydrate in porous media compared with pure hydrate, such as: density distribution, the radial distribution function(RDF), the diffusion coefficient and the mean square displacement(MSD) structural and dynamics properties of hydrate. We use NVT ensemble and NPT ensemble study decomposition and diffusion effects of methane hydrate in the silica surface. The purpose of this paper is to investigate the dissociation and diffusion mechanism of gas hydrates. Research showed that in the porous medium dissociation rate of hydrate is higher than the pure hydrate. So that under the specific pressure and temperature condition, the driving force of gas hydrate dissociation in porous media will be higher than that of pure methane hydrate.
Keywords: Methane Hydrate; Molecular Dynamics; Diffusion Coefficient; in Porous Media
References:
[1] S.Alireza Bagherzadeh. “Evolution of methane during gas hydrate dissociation,” Science Direct, Fluid Phase Equilibria, 358 ,114-120, 2013
[2] W. Hao, J. Wang, S. Fan, W. Hao. “Evaluation and analysis method for natural gas hydrate storage and transportation processes.” Energy Convers. Manag, 49, 2546-2553, 2008
[3] R. Kumar, P. Englezos, I. Moudrakovski, J.A. Ripmeester. “Structure and composition of CO2/H2 and CO2/H2/C3H8 hydrate in relation to simultaneous CO2 capture and H2 production.” AIChE J, 55,1584-1594, 2009
[4] P. Linga, R. Kumar, P. Englezos. “The clathrate hydrate process for post and precombustion capture of carbon dioxide.” J. Hazard. Mater,149, 625-629, 2007
[5] R.Kumar, P.Linga, J.Ripmeester, P. Englezos. “Two-stage clathrate hydrate/membrane process for precombustion capture of carbon dioxide and hydrogen.” J. Environ. Eng, 135,411-417, 2009
[6] Y. Iwai, H. Nakamura, Y. Arai, Y, “Shimoyama, Analysis of dissociation process for gas hydrates by molecular dynamics simulation.” Mol. Simul, 36, 246-253, 2010
[7] Rogers R E, Zhong Y. “Feasibility of storing natural gas in hydrates commercially. In: Monfort J P, eds. Proceedings of the Second International Conference on Natural Gas Hydrates.” Toulouse: Tapir Academic Press, 843-872, 1996
[8] Gudmundsson J S. Hydrates for deep ocean storage of CO2. In: Austvik T, eds. Proceedings of the Fifth International Conference on Gas Hydrates. Trondheim: Tapir Academic Press, 2005,50,1135-1144
[9] R.K. McMullan, G.A. Jeffrey. “Polyhedral Clathrate Hydrates. IX. Structure of ethylene oxide hydrate.” J. Chem. Phys,42, 2725-2732, 1965
[10] Berendsen H J C, Grigera J R, Straatsma T P. “The missing term in effective pair potentials.” J Phys Chem, 91, 6269-6271, 1987
[11] Tse JS,Klein ML,McDonald IR. “Molecular dynamics studies of ice Ic and the structure I clathrate hydrate of methane.” J.Phys.Chem,87,4198-4203, 1983
[12] Abascal JLF, Sanz E, Fernández RG, Vega C.A “potential model forthe study of ices and amorphous water: TIP4P/Ice.” J. Chem. Phys,122,234-511, 2005
[13] Lopes PE, Murashov V, Tazi M, Demchuk M,MacKerell Jr. AD. “Development of an Empirical Force Field for Silica. Application to the Quartz-Water Interface.” J. Phys. Chem. B, 110, 2782-2792, 2006
[14] Jorgensen W L, Madura J D, Swenson C J. “Optimized intermolecular potential functions for liquid hydrocarbons.” J Am Chem Soc, 106, 6638-6646, 1984
[15] Rodger, P. M. AIChE J. 37, 1511-1516, 1991
[16] Førrisdahl,O .K. ;Kwamme,B.; Haymet, A.D.J. Mol. Phys, 89, 819-834, 1996
[17] Hirai, S.; Okazaki, K.; Tabe, Y.; Kawamura, K. Energy ConVers. Manage, 38,S301-S306, 1997
[18] S. Plimpton. “Fast Parallel Algorithms for Short-Range Molecular Dynamics.” J Comp Phys,117, 1-19, 1995