메뉴 건너뛰기




Volumn 36, Issue 1, 2010, Pages 35-40

Performance of rigid water models in the phase transition of clathrates

Author keywords

Coordination number; Methane hydrate; Potential of mean force; Radial distribution function; Water mode

Indexed keywords

COORDINATION NUMBER; METHANE HYDRATES; POTENTIAL OF MEAN FORCE; RADIAL DISTRIBUTION FUNCTION; RADIAL DISTRIBUTION FUNCTIONS;

EID: 74549127559     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020903096072     Document Type: Article
Times cited : (12)

References (32)
  • 3
    • 34047224048 scopus 로고    scopus 로고
    • Computer simulation of methane hydrate cage occupancy
    • V.V. Sizov and E.M. Piotrovskaya, Computer simulation of methane hydrate cage occupancy, J. Phys. Chem. B 111 (2007), pp. 2886-2890.
    • (2007) J. Phys. Chem. B , vol.111 , pp. 2886-2890
    • Sizov, V.V.1    Piotrovskaya, E.M.2
  • 4
    • 36749120002 scopus 로고
    • Theory of the hydrophobic effect
    • L.R. Pratt and D. Chandler, Theory of the hydrophobic effect, J. Chem. Phys. 67 (1977), 3683.
    • (1977) J. Chem. Phys. , vol.67 , pp. 3683
    • Pratt, L.R.1    Chandler, D.2
  • 5
    • 33847245469 scopus 로고    scopus 로고
    • Hydrophobic interaction and hydrogen bond network for a methane pair in liquid water
    • J.-L. Li, R. Car, C. Tang, and N.S. Wingreen, Hydrophobic interaction and hydrogen bond network for a methane pair in liquid water, Proc. Natl Acad. Sci. 104 (2007), pp. 2626-2630.
    • (2007) Proc. Natl Acad. Sci. , vol.104 , pp. 2626-2630
    • Li, J.-L.1    Car, R.2    Tang, C.3    Wingreen, N.S.4
  • 8
    • 0029786337 scopus 로고    scopus 로고
    • Inferring the hydrophobic interaction from the properties of neat water
    • B.J. Berne, Inferring the hydrophobic interaction from the properties of neat water, Proc. Natl Acad. Sci. 93 (1996), pp. 8800-8803.
    • (1996) Proc. Natl Acad. Sci. , vol.93 , pp. 8800-8803
    • Berne, B.J.1
  • 10
    • 0032539604 scopus 로고    scopus 로고
    • The pressure dependence of hydrophobic interactions is consistent with the observed pressure denaturation of proteins
    • G. Hummer, S. Garde, A.E. García, M.E. Paulaitis, and L.R. Pratt, The pressure dependence of hydrophobic interactions is consistent with the observed pressure denaturation of proteins, Proc. Natl Acad. Sci. 95 (1998), pp. 1552-1555.
    • (1998) Proc. Natl Acad. Sci. , vol.95 , pp. 1552-1555
    • Hummer, G.1    Garde, S.2    García, A.E.3    Paulaitis, M.E.4    Pratt, L.R.5
  • 11
    • 34547554645 scopus 로고    scopus 로고
    • Interactions of polarizable media in water: A molecular dynamics approach
    • A. Wynveen and F. Bresme, Interactions of polarizable media in water: A molecular dynamics approach, J. Chem. Phys. 124 (2006), 104502.
    • (2006) J. Chem. Phys. , vol.124 , pp. 104502
    • Wynveen, A.1    Bresme, F.2
  • 15
    • 1542298911 scopus 로고    scopus 로고
    • Hydrate dissociation in chemical potential gradients: Theory and simulations
    • B. Kvamme and T. Kuznetsova, Hydrate dissociation in chemical potential gradients: Theory and simulations, Fluid Phase Equilib. 21 (2003), pp. 217-226.
    • (2003) Fluid Phase Equilib. , vol.21 , pp. 217-226
    • Kvamme, B.1    Kuznetsova, T.2
  • 16
    • 0037059212 scopus 로고    scopus 로고
    • Atomistic simulations of liquid water using Lekner electrostatics
    • N.J. English and J.M.D. MacElroy, Atomistic simulations of liquid water using Lekner electrostatics, Mol. Phys. 100 (2002), pp. 3753-3769.
    • (2002) Mol. Phys. , vol.100 , pp. 3753-3769
    • English, N.J.1    MacElroy, J.M.D.2
  • 17
    • 0034282722 scopus 로고    scopus 로고
    • A fugacity model for gas hydrate phase equilibria
    • J.B. Klauda and S.I. Sandler, A fugacity model for gas hydrate phase equilibria, Ind. Eng. Chem. Res. 39 (2000), pp. 3377-3386.
    • (2000) Ind. Eng. Chem. Res. , vol.39 , pp. 3377-3386
    • Klauda, J.B.1    Sandler, S.I.2
  • 18
    • 43149105405 scopus 로고    scopus 로고
    • Effect of flexibility on surface tension and coexisting densities of water
    • J. López-Lemus, G.A. Chapela, and J. Alejandre, Effect of flexibility on surface tension and coexisting densities of water, J. Chem. Phys. 128 (2008), 174703.
    • (2008) J. Chem. Phys. , vol.128 , pp. 174703
    • López-Lemus, J.1    Chapela, G.A.2    Alejandre, J.3
  • 19
    • 0037044068 scopus 로고    scopus 로고
    • Sensitivity analysis of hydrate thermodynamic reference properties using experimental data and ab initio methods
    • Z. Cao, J.W. Tester, and B.L. Trout, Sensitivity analysis of hydrate thermodynamic reference properties using experimental data and ab initio methods, J. Phys. Chem. B 106 (2002), pp. 7681-7687.
    • (2002) J. Phys. Chem. B , vol.106 , pp. 7681-7687
    • Cao, Z.1    Tester, J.W.2    Trout, B.L.3
  • 23
    • 84906391926 scopus 로고
    • Temperature and size dependence for Monte Carlo simulations of TIP4P water
    • W.L. Jorgensen and J.D. Madura, Temperature and size dependence for Monte Carlo simulations of TIP4P water, Mol. Phys. 56 (1985), pp. 1381-1392.
    • (1985) Mol. Phys. , vol.56 , pp. 1381-1392
    • Jorgensen, W.L.1    Madura, J.D.2
  • 24
    • 0000020246 scopus 로고    scopus 로고
    • A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
    • M.W. Mahoney and W.L. Jorgensen, A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions, J. Chem. Phys. 112 (2000), 8910.
    • (2000) J. Chem. Phys. , vol.112 , pp. 8910
    • Mahoney, M.W.1    Jorgensen, W.L.2
  • 25
    • 0000838216 scopus 로고
    • Simulation of the solvation free energies for methane, ethane, and propane and corresponding amino acid dipeptides: A critical test of the bond-PMF correction, a new set of hydrocarbon parameters, and the gas phase-water hydrophobicity scale
    • Y. Sun, D. Spellmeyer, D.A. Pearlman, and P.J. Kollman, Simulation of the solvation free energies for methane, ethane, and propane and corresponding amino acid dipeptides: A critical test of the bond-PMF correction, a new set of hydrocarbon parameters, and the gas phase-water hydrophobicity scale, J. Am. Chem. Soc. 114 (1992), pp. 6798-6801.
    • (1992) J. Am. Chem. Soc. , vol.114 , pp. 6798-6801
    • Sun, Y.1    Spellmeyer, D.2    Pearlman, D.A.3    Kollman, P.J.4
  • 26
    • 84977266737 scopus 로고
    • Die Berechnung optischer und elektrostatischer Gitterpotentiale (Evaluation of optical and electrostatic lattice potentials)
    • P. Ewald, Die Berechnung optischer und elektrostatischer Gitterpotentiale (Evaluation of optical and electrostatic lattice potentials), Ann. Phys. 64 (1921), pp. 253-287.
    • (1921) Ann. Phys. , vol.64 , pp. 253-287
    • Ewald, P.1
  • 27
    • 1542747071 scopus 로고
    • Acceleration of convergence for lattice sums
    • N. Karasawa and W. Goddard, III, Acceleration of convergence for lattice sums, J. Phys. Chem. 93 (1989), pp. 7320-7327.
    • (1989) J. Phys. Chem. , vol.93 , pp. 7320-7327
    • Karasawa, N.1    Goddard III, W.2
  • 28
    • 0037145195 scopus 로고    scopus 로고
    • Thermodynamic and transport properties of simple fluids using lattice sums: Bulk phases and liquid +2vapour interface
    • J. López-Lemus and J. Alejandre, Thermodynamic and transport properties of simple fluids using lattice sums: Bulk phases and liquid +2vapour interface, Mol. Phys. 100 (2002), pp. 2983-2992.
    • (2002) Mol. Phys. , vol.100 , pp. 2983-2992
    • López-Lemus, J.1    Alejandre, J.2
  • 29
    • 1542318185 scopus 로고    scopus 로고
    • Simulation of phase equilibria and interfacial properties of binary mixtures on the liquid-vapour interface using lattice sums
    • J. López-Lemus and J. Alejandre, Simulation of phase equilibria and interfacial properties of binary mixtures on the liquid-vapour interface using lattice sums, Mol. Phys. 101 (2003), pp. 743-751.
    • (2003) Mol. Phys. , vol.101 , pp. 743-751
    • López-Lemus, J.1    Alejandre, J.2
  • 32
    • 0343647265 scopus 로고
    • Polyhedral clathrate hydrates. IX. Structure of ethylene oxide hydrate
    • R.K. McMullan and G.A. Jeffrey, Polyhedral clathrate hydrates. IX. Structure of ethylene oxide hydrate, J. Chem. Phys. 42 (1965), 2725.
    • (1965) J. Chem. Phys. , vol.42 , pp. 2725
    • McMullan, R.K.1    Jeffrey, G.A.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.