메뉴 건너뛰기




Volumn 52, Issue 1, 2011, Pages 523-531

Molecular dynamics study on the structure I clathrate-hydrate of methane + ethane mixture

Author keywords

Clathrate hydrate; Molecular dynamics; Radial distribution function; Stability

Indexed keywords

CONVERGENCE OF NUMERICAL METHODS; DISTRIBUTION FUNCTIONS; ETHANE; HYDRATION; KINETIC ENERGY; KINETICS; METHANE; MIXTURES; MOLECULAR DYNAMICS; MOLECULES; POTENTIAL ENERGY;

EID: 78049488901     PISSN: 01968904     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.enconman.2010.07.027     Document Type: Conference Paper
Times cited : (28)

References (51)
  • 2
    • 48849106576 scopus 로고    scopus 로고
    • Evaluation and analysis method for natural gas hydrate storage and transportation processes
    • Hao W, Wang J, Fan Sh, Hao W. Evaluation and analysis method for natural gas hydrate storage and transportation processes. Energy Convers Manage 2008;49:2546-53.
    • (2008) Energy Convers Manage , vol.49 , pp. 2546-2553
    • Hao, W.1    Wang, J.2    Sh, F.3    Hao, W.4
  • 3
    • 0344580775 scopus 로고
    • A computer simulation investigation of liquid-solid interfacial phenomena for ice and clathrate hydrates
    • Pratt RM, Sloan Jr ED. A computer simulation investigation of liquid-solid interfacial phenomena for ice and clathrate hydrates. Mol Simulat 1995;15:247-64.
    • (1995) Mol Simulat , vol.15 , pp. 247-264
    • Pratt, R.M.1    Sloan Jr., E.D.2
  • 4
    • 33646345363 scopus 로고    scopus 로고
    • Vibrational spectra of methane clathrate hydrates from molecular dynamics simulation
    • DOI 10.1021/jp060471t
    • Greathouse JA, Cygan RT, Simmons BA. Vibrational spectra of methane clathrate hydrates from molecular dynamics simulation. J Phys Chem B 2006;110:6428-31. (Pubitemid 43672102)
    • (2006) Journal of Physical Chemistry B , vol.110 , Issue.13 , pp. 6428-6431
    • Greathouse, J.A.1    Cygan, R.T.2    Simmons, B.A.3
  • 5
    • 0031995248 scopus 로고    scopus 로고
    • A novel approach to the stability of clathrate hydrates: Grandcanonical MC simulation
    • PII S037838129700280X
    • Tanaka H. A novel approach to the stability of clathrate hydrates: grandcanonical MC simulation. Fluid Phase Equilibr 1998;144:361-8. (Pubitemid 128718323)
    • (1998) Fluid Phase Equilibria , vol.144 , Issue.1-2 , pp. 361-368
    • Tanaka, H.1
  • 6
    • 34547665039 scopus 로고    scopus 로고
    • Measurement of dissolved propane in water in the presence of gas hydrate
    • Jason G, Phillip S. Measurement of dissolved propane in water in the presence of gas hydrate. J Chem Eng Data 2007;52:1449-51.
    • (2007) J Chem Eng Data , vol.52 , pp. 1449-1451
    • Jason, G.1    Phillip, S.2
  • 7
    • 33746614332 scopus 로고    scopus 로고
    • Molecular studies of the structural properties of hydrogen gas in bulk water
    • DOI 10.1080/08927020600728621, PII J760446143UP2R35
    • Sabo D, Rempe SB, Greathouse JA, Martin MG. Molecular studies of the structural properties of hydrogen gas in bulk water. Mol Simulat 2006;32:269-78. (Pubitemid 44155065)
    • (2006) Molecular Simulation , vol.32 , Issue.3-4 , pp. 269-278
    • Sabo, D.1    Rempe, S.B.2    Greathouse, J.A.3    Martin, M.G.4
  • 8
    • 30344470811 scopus 로고    scopus 로고
    • Molecular simulations as a tool for selection of kinetic hydrate inhibitors
    • DOI 10.1080/08927020500371324, PII P87181425655X377
    • Kvamme B, Kuznetsova T, Aasoldsen K. Molecular simulations as a tool for selection of kinetic hydrate inhibitors. Mol Simulat 2005;31:1083-94. (Pubitemid 43065409)
    • (2005) Molecular Simulation , vol.31 , Issue.14-15 , pp. 1083-1094
    • Kvamme, B.1    Kuznetsova, T.2    Aasoldsen, K.3
  • 9
    • 20444401136 scopus 로고    scopus 로고
    • Molecular dynamics simulations for selection of kinetic hydrate inhibitors
    • DOI 10.1016/j.jmgm.2005.04.001, PII S1093326305000239
    • Kvamme B, Kuznestova T, Aasoldsen K. Molecular dynamics simulations for selection of kinetic hydrate inhibitors. J Mol Graphics Model 2005;23:524-36. (Pubitemid 40800756)
    • (2005) Journal of Molecular Graphics and Modelling , vol.23 , Issue.6 , pp. 524-536
    • Kvamme, B.1    Kuznetsova, T.2    Aasoldsen, K.3
  • 10
    • 36749040873 scopus 로고    scopus 로고
    • Tuning methane content in gas hydrates via thermodynamic modeling and molecular dynamics simulation
    • DOI 10.1016/j.fluid.2007.09.015, PII S0378381207005997
    • Susilo R, Alavi S, Ripmeester J, Englezos P. Tuning methane content in gas hydrates via thermodynamic modeling and molecular dynamics simulation. Fluid Phase Equilibr 2008;263:6-17. (Pubitemid 350216954)
    • (2008) Fluid Phase Equilibria , vol.263 , Issue.1 , pp. 6-17
    • Susilo, R.1    Alavi, S.2    Ripmeester, J.3    Englezos, P.4
  • 13
    • 0001290447 scopus 로고
    • 129Xe NMR studies of clathrate hydrates: New guests for structure II and structure H
    • Ripmeester JA, Ratcliffe CI. 129Xe NMR studies of clathrate hydrates: new guests for structure II and structure H. J Phys Chem 1990;94:8773-6.
    • (1990) J Phys Chem , vol.94 , pp. 8773-8776
    • Ripmeester, J.A.1    Ratcliffe, C.I.2
  • 14
    • 0034035589 scopus 로고    scopus 로고
    • Evidence of structure II hydrate formation from methane + ethane mixtures
    • DOI 10.1016/S0009-2509(99)00389-9, PII S0009250999003899
    • Subramanian S, Kini RA, Dec. SF, Sloan Jr ED. Evidence of structure II hydrate formation from methane + ethane mixtures. Chem Eng Sci 2000;55:1981-99. (Pubitemid 30192499)
    • (2000) Chemical Engineering Science , vol.55 , Issue.11 , pp. 1981-1999
    • Subramanian, S.1    Kini, R.A.2    Dec, S.F.3    Sloan Jr., E.D.4
  • 16
    • 10444256237 scopus 로고    scopus 로고
    • Molecular dynamics study on the structure I helium hydrate
    • Cheng W, Wu H, Ye X, Zhou H. Molecular dynamics study on the structure I helium hydrate. Prog Nat Sci 2004;14:1015-8.
    • (2004) Prog Nat Sci , vol.14 , pp. 1015-1018
    • Cheng, W.1    Wu, H.2    Ye, X.3    Zhou, H.4
  • 17
    • 23444441772 scopus 로고    scopus 로고
    • Molecular dynamics study of structure II hydrogen clathrates
    • Alavi S, Ripmeester JA, Klug DD. Molecular dynamics study of structure II hydrogen clathrates. J Chem Phys 2005;123:024507.
    • (2005) J Chem Phys , vol.123 , pp. 024507
    • Alavi, S.1    Ripmeester, J.A.2    Klug, D.D.3
  • 18
    • 0041781897 scopus 로고    scopus 로고
    • Structural and dynamical properties of methane clathrate hydrates
    • English NJ, MacElroy JMD. Structural and dynamical properties of methane clathrate hydrates. J Comput Chem 2003;24:1569-81.
    • (2003) J Comput Chem , vol.24 , pp. 1569-1581
    • English, N.J.1    MacElroy, J.M.D.2
  • 21
    • 0037123081 scopus 로고    scopus 로고
    • Molecular dynamics study of the structure and thermophysical properties of model sI clathrate hydrates
    • DOI 10.1021/jp012735b
    • Chialvo AA, Houssa M, Cummings PT. Molecular dynamics study of the structure and thermophysical properties of model sI Clathrate Hydrates. J Phys Chem B 2002;106:442-51. (Pubitemid 35281733)
    • (2002) Journal of Physical Chemistry B , vol.106 , Issue.2 , pp. 442-451
    • Chialvo, A.A.1    Houssa, M.2    Cummings, P.T.3
  • 22
    • 0035829927 scopus 로고    scopus 로고
    • Molecular computations using robust hydrocarbon-water potentials for predicting gas hydrate phase equilibria
    • DOI 10.1021/jp012292b
    • Cao ZT, Tester JW, Sparks KA, Trout BL. Molecular computations using robust hydrocarbon-water potentials for predicting gas hydrate phase equilibria. J Phys Chem B 2001;105:10950-60. (Pubitemid 35338519)
    • (2001) Journal of Physical Chemistry B , vol.105 , Issue.44 , pp. 10950-10960
    • Cao, Z.1    Tester, J.W.2    Sparks, K.A.3    Trout, B.L.4
  • 24
    • 0000235605 scopus 로고    scopus 로고
    • Methane clathrate hydrates: Melting, supercooling and phase separation from molecular dynamics computer simulations
    • Forrisddahl OK, Kvamme B, Haymet AD. Methane clathrate hydrates: melting, supercooling and phase separation from molecular dynamics computer simulations. J Mol Phys 1996;89:819-34. (Pubitemid 126454699)
    • (1996) Molecular Physics , vol.89 , Issue.3 , pp. 819-834
    • Forrisdahl, O.K.R.1    Kvamme, B.2    Haymet, A.D.J.3
  • 25
    • 0037222477 scopus 로고    scopus 로고
    • Phase behavior of clathrate hydrates: A model for single and multiple gas component hydrates
    • DOI 10.1016/S0009-2509(02)00435-9, PII S0009250902004359
    • Klauda JB, Sandler SI. Phase behavior of clathrate hydrates: a model for single and multiple gas component hydrates. Chem Eng Sci 2003;58:27-41. (Pubitemid 36036277)
    • (2003) Chemical Engineering Science , vol.58 , Issue.1 , pp. 27-41
    • Klauda, J.B.1    Sandler, S.I.2
  • 26
    • 0037030448 scopus 로고    scopus 로고
    • Ab initio intermolecular potentials for gas hydrates and their predictions
    • DOI 10.1021/jp0135914
    • Klauda JB, Sandler SI. Ab initio intermolecular potentials for gas hydrates and their predictions. J Phys Chem B 2002;106:5722-32. (Pubitemid 35281881)
    • (2002) Journal of Physical Chemistry B , vol.106 , Issue.22 , pp. 5722-5732
    • Klauda, J.B.1    Sandler, S.I.2
  • 27
    • 0028240862 scopus 로고
    • Dynamical properties and stability of clathrate hydrates
    • DOI 10.1111/j.1749-6632.1994.tb38834.x
    • Tse JS. Dynamical properties and stability of clathrate hydrates. Ann NY Acad Sci 1994;715:187-206. (Pubitemid 24193716)
    • (1994) Annals of the New York Academy of Sciences , vol.715 , pp. 187-206
    • Tse, J.S.1
  • 28
    • 0001676814 scopus 로고
    • On the thermodynamic stability of clathrate hydrate I
    • Tanaka H, Kiyohara K. On the thermodynamic stability of clathrate hydrate. I. J Chem Phys 1993;98:4098-109.
    • (1993) J Chem Phys , vol.98 , pp. 4098-4109
    • Tanaka, H.1    Kiyohara, K.2
  • 29
    • 33845552516 scopus 로고
    • Molecular dynamics of ice Ic and the structure I clathrate hydrate of methane
    • Tse JS, Klein ML, McDonald IR. Molecular dynamics of ice Ic and the structure I clathrate hydrate of methane. J Phys Chem 1983;87:4198-203.
    • (1983) J Phys Chem , vol.87 , pp. 4198-4203
    • Tse, J.S.1    Klein, M.L.2    McDonald, I.R.3
  • 30
    • 0020128679 scopus 로고
    • Multiple-phase equilibria in hydrates from methane, ethane, propane and water mixtures
    • Holder GD, Hand JH. Multiple-phase equilibria in hydrates from methane, ethane, propane and water mixtures. AIChE J 1982;28:440-7. (Pubitemid 12524671)
    • (1982) AIChE Journal , vol.28 , Issue.3 , pp. 440-447
    • Holder, G.D.1    Hand, J.H.2
  • 32
    • 0242617639 scopus 로고
    • Stability of gas hydrates
    • Rodger PM. Stability of gas hydrates. J Phys Chem 1990;94:6080-9.
    • (1990) J Phys Chem , vol.94 , pp. 6080-6089
    • Rodger, P.M.1
  • 33
    • 0001676815 scopus 로고
    • The thermodynamic stability of clathrate hydrate. II. Simultaneous occupation of larger and smaller cages
    • Tanaka H, Kiyohara K. The thermodynamic stability of clathrate hydrate. II. Simultaneous occupation of larger and smaller cages. J Chem Phys 1993;98:8110-8.
    • (1993) J Chem Phys , vol.98 , pp. 8110-8118
    • Tanaka, H.1    Kiyohara, K.2
  • 34
    • 36448999907 scopus 로고
    • The thermodynamic stability of clathrate hydrate. III. Accommodation of nonspherical propane and ethane molecules
    • Tanaka H. The thermodynamic stability of clathrate hydrate. III. Accommodation of nonspherical propane and ethane molecules. J Chem Phys 1994;101:10833-42.
    • (1994) J Chem Phys , vol.101 , pp. 10833-10842
    • Tanaka, H.1
  • 35
    • 4944248663 scopus 로고    scopus 로고
    • On the thermodynamic stability of clathrate hydrates IV: Double occupancy of cages
    • Tanaka H, Nakatsuka T, Koga K. On the thermodynamic stability of clathrate hydrates IV: double occupancy of cages. J Chem Phys 2004;121:5488-93.
    • (2004) J Chem Phys , vol.121 , pp. 5488-5493
    • Tanaka, H.1    Nakatsuka, T.2    Koga, K.3
  • 36
    • 30744444394 scopus 로고    scopus 로고
    • Free-energy calculation of structure-H hydrates
    • Okano Y, Yasuoka K. Free-energy calculation of structure-H hydrates. J Chem Phys 2006;124:024510.
    • (2006) J Chem Phys , vol.124 , pp. 024510
    • Okano, Y.1    Yasuoka, K.2
  • 39
    • 0002467378 scopus 로고
    • Fast parallel algorithms for short-range molecular dynamics
    • Plimpton SJ. Fast parallel algorithms for short-range molecular dynamics. J Comp Phys 1995;117:1-19.
    • (1995) J Comp Phys , vol.117 , pp. 1-19
    • Plimpton, S.J.1
  • 43
    • 22944467757 scopus 로고
    • Computer experiments on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules
    • Verlet L. Computer experiments on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules. Phys Rev 1967;159:98-103.
    • (1967) Phys Rev , vol.159 , pp. 98-103
    • Verlet, L.1
  • 44
    • 33646940952 scopus 로고
    • Numerical integration of the Cartesian equations of motion of a system with constraints: Molecular dynamics of nalkanes
    • Ryckaert JP, Ciccotti G, Berendsen HJC. Numerical integration of the Cartesian equations of motion of a system with constraints: molecular dynamics of nalkanes. J Comp Phys 1977;23:327-41.
    • (1977) J Comp Phys , vol.23 , pp. 327-341
    • Ryckaert, J.P.1    Ciccotti, G.2    Berendsen, H.J.C.3
  • 45
    • 34547809547 scopus 로고
    • A unified formulation of the constant temperature molecular dynamics methods
    • Nosé S. A unified formulation of the constant temperature molecular dynamics methods. J Chem Phys 1984;81:511-9.
    • (1984) J Chem Phys , vol.81 , pp. 511-519
    • Nosé, S.1
  • 46
    • 0001538909 scopus 로고
    • Canonical dynamics: Equilibrium phase-space distributions
    • Hoover WG. Canonical dynamics: equilibrium phase-space distributions. Phys Rev A 1985;31:1695-7.
    • (1985) Phys Rev A , vol.31 , pp. 1695-1697
    • Hoover, W.G.1
  • 48
    • 0000255345 scopus 로고
    • Hydrate dissociation pressures of (methane + ethane + water) existence of a locus of minimum pressures
    • Holder GD, Grigoriou GC. Hydrate dissociation pressures of (methane + ethane + water) existence of a locus of minimum pressures. J Chem Thermodyn 1980;12:1093-104.
    • (1980) J Chem Thermodyn , vol.12 , pp. 1093-1104
    • Holder, G.D.1    Grigoriou, G.C.2
  • 50
    • 78049525508 scopus 로고    scopus 로고
    • 2 clathrate hydrate structure: A Monte Carlo approach
    • 2 clathrate hydrate structure: A Monte Carlo approach. JKAU: Eng Sci 2005;16:131-46.
    • (2005) JKAU: Eng Sci , vol.16 , pp. 131-146
    • Ferdows, M.1    Ota, M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.