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Volumn 135, Issue 22, 2011, Pages

A flexible model for water based on TIP4P/2005

Author keywords

[No Author keywords available]

Indexed keywords

BOND-STRETCHING; FLEXIBLE MODEL; FLEXIBLE WATER MODELS; INFRARED SPECTRUM; INTERMOLECULAR INTERACTIONS; LENNARD-JONES POTENTIAL; LIQUID WATER; MORSE POTENTIALS; NEW MODEL; RIGID MODEL; WATER BASED;

EID: 83755182711     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3663219     Document Type: Article
Times cited : (177)

References (66)
  • 1
    • 0036836445 scopus 로고    scopus 로고
    • 10.1016/S0167-7322(02)00094-6
    • B. Guillot, J. Mol. Liq. 101, 219 (2002). 10.1016/S0167-7322(02)00094-6
    • (2002) J. Mol. Liq. , vol.101 , pp. 219
    • Guillot, B.1
  • 4
    • 16144366229 scopus 로고    scopus 로고
    • On the relative merits of flexible versus rigid models for use in computer simulations of molecular liquids
    • DOI 10.1016/0009-2614(95)01434-9
    • I. G. Tironi, R. M. Brunne, and W. F. van Gunsteren, Chem. Phys. Lett. 250, 19 (1996). 10.1016/0009-2614(95)01434-9 (Pubitemid 126163101)
    • (1996) Chemical Physics Letters , vol.250 , Issue.1 , pp. 19-24
    • Tironi, I.G.1    Brunne, R.M.2    Van Gunsteren, W.F.3
  • 11
    • 30744437399 scopus 로고    scopus 로고
    • Flexible simple point-charge water model with improved liquid-state properties
    • DOI 10.1063/1.2136877, 024503
    • Y. J. Wu, H. L. Tepper, and G. A. Voth, J. Chem. Phys. 124, 024503 (2006). 10.1063/1.2136877 (Pubitemid 43100215)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.2 , pp. 1-12
    • Wu, Y.1    Tepper, H.L.2    Voth, G.A.3
  • 12
    • 79959763014 scopus 로고    scopus 로고
    • 10.1063/1.3600337
    • G. Raabe and R. J. Sadus, J. Chem. Phys. 134, 234501 (2011). 10.1063/1.3600337
    • (2011) J. Chem. Phys. , vol.134 , pp. 234501
    • Raabe, G.1    Sadus, R.J.2
  • 13
    • 33847717482 scopus 로고    scopus 로고
    • Influence of bond flexibility on the vapor-liquid phase equilibria of water
    • DOI 10.1063/1.2428302
    • G. Raabe and R. J. Sadus, J. Chem. Phys. 126, 044701 (2007). 10.1063/1.2428302 (Pubitemid 46372710)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.4 , pp. 044701
    • Raabe, G.1    Sadus, R.J.2
  • 14
    • 43149105405 scopus 로고    scopus 로고
    • Effect of flexibility on surface tension and coexisting densities of water
    • DOI 10.1063/1.2907845
    • J. Lopez-Lemus, G. A. Chapela, and J. Alejandre, J. Chem. Phys. 128, 174703 (2008). 10.1063/1.2907845 (Pubitemid 351644902)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.17 , pp. 174703
    • Lopez-Lemus, J.1    Chapela, G.A.2    Alejandre, J.3
  • 20
    • 34547250242 scopus 로고    scopus 로고
    • Dipole-quadrupole force ratios determine the ability of potential models to describe the phase diagram of water
    • DOI 10.1103/PhysRevLett.98.237801
    • J. L. F. Abascal and C. Vega, Phys. Rev. Lett. 98, 237801 (2007). 10.1103/PhysRevLett.98.237801 (Pubitemid 47139802)
    • (2007) Physical Review Letters , vol.98 , Issue.23 , pp. 237801
    • Abascal, J.L.F.1    Vega, C.2
  • 21
    • 36049012415 scopus 로고    scopus 로고
    • The water forcefield: Importance of dipolar and quadrupolar interactions
    • DOI 10.1021/jp074418w
    • J. L. F. Abascal and C. Vega, J. Phys. Chem. C 111, 15811 (2007). 10.1021/jp074418w (Pubitemid 350097646)
    • (2007) Journal of Physical Chemistry C , vol.111 , Issue.43 , pp. 15811-15822
    • Abascal, J.L.F.1    Vega, C.2
  • 22
    • 29244471731 scopus 로고    scopus 로고
    • A general purpose model for the condensed phases of water: TIP4P/2005
    • DOI 10.1063/1.2121687, 234505
    • J. L. F. Abascal and C. Vega, J. Chem. Phys. 123, 234505 (2005). 10.1063/1.2121687 (Pubitemid 41828986)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.23 , pp. 1-12
    • Abascal, J.L.F.1    Vega, C.2
  • 24
    • 33746311995 scopus 로고    scopus 로고
    • Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice
    • DOI 10.1063/1.2215612
    • C. Vega, J. L. F. Abascal, and I. Nezbeda, J. Chem. Phys. 125, 034503 (2006). 10.1063/1.2215612 (Pubitemid 44107144)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.3 , pp. 034503
    • Vega, C.1    Abascal, J.L.F.2    Nezbeda, I.3
  • 32
    • 0001268394 scopus 로고
    • 10.1080/00268979000101181
    • J. L. Barrat and I. R. McDonald, Mol. Phys. 70, 535 (1990). 10.1080/00268979000101181
    • (1990) Mol. Phys. , vol.70 , pp. 535
    • Barrat, J.L.1    McDonald, I.R.2
  • 33
    • 9144247871 scopus 로고
    • 10.1063/1.461069
    • B. Guillot, J. Chem. Phys. 95, 1543 (1991). 10.1063/1.461069
    • (1991) J. Chem. Phys. , vol.95 , pp. 1543
    • Guillot, B.1
  • 34
    • 0342917936 scopus 로고
    • 10.1080/00268979100102391
    • A. Wallqvist and O. Teleman, Mol. Phys. 74, 515 (1991). 10.1080/00268979100102391
    • (1991) Mol. Phys. , vol.74 , pp. 515
    • Wallqvist, A.1    Teleman, O.2
  • 36
    • 0001251663 scopus 로고
    • 10.1103/PhysRevB.31.2643
    • K. Toukan and A. Rahman, Phys. Rev. B 31, 2643 (1985). 10.1103/PhysRevB.31.2643
    • (1985) Phys. Rev. B , vol.31 , pp. 2643
    • Toukan, K.1    Rahman, A.2
  • 38
  • 39
    • 0038744169 scopus 로고    scopus 로고
    • Flexible TIP4P model for molecular dynamics simulation of liquid water
    • DOI 10.1016/S0009-2614(03)00526-8, PII S0009261403005268
    • C. P. Lawrence and J. L. Skinner, Chem. Phys. Lett. 372, 842 (2003). 10.1016/S0009-2614(03)00526-8 (Pubitemid 36535688)
    • (2003) Chemical Physics Letters , vol.372 , Issue.5-6 , pp. 842-847
    • Lawrence, C.P.1    Skinner, J.L.2
  • 43
    • 0019707626 scopus 로고
    • Polymorphic transitions in single crystals: A new molecular dynamics method
    • DOI 10.1063/1.328693
    • M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981). 10.1063/1.328693 (Pubitemid 12456820)
    • (1981) Journal of Applied Physics , vol.52 , Issue.12 , pp. 7182-7190
    • Parrinello, M.1    Rahman, A.2
  • 46
    • 0034662899 scopus 로고    scopus 로고
    • 10.1016/S0301-0104(00)00179-8
    • A. K. Soper, Chem. Phys. 258, 121 (2000). 10.1016/S0301-0104(00)00179-8
    • (2000) Chem. Phys. , vol.258 , pp. 121
    • Soper, A.K.1
  • 47
    • 0042936805 scopus 로고
    • 10.1021/j100624a025
    • R. Mills, J. Phys. Chem. 77, 685 (1973). 10.1021/j100624a025
    • (1973) J. Phys. Chem. , vol.77 , pp. 685
    • Mills, R.1
  • 51
    • 0009540546 scopus 로고
    • 10.1016/0009-2614(77)85375-X
    • A. Ladd and L. Woodcock, Chem. Phys. Lett. 51, 155 (1977). 10.1016/0009-2614(77)85375-X
    • (1977) Chem. Phys. Lett. , vol.51 , pp. 155
    • Ladd, A.1    Woodcock, L.2
  • 52
    • 0036607099 scopus 로고    scopus 로고
    • The melting lines of model systems calculated from coexistence simulations
    • DOI 10.1063/1.1474581
    • J. R. Morris and X. Song, J. Chem. Phys. 116, 9352 (2002). 10.1063/1.1474581 (Pubitemid 34632523)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.21 , pp. 9352-9358
    • Morris, J.R.1    Song, X.2
  • 55
    • 84946448223 scopus 로고
    • 10.1080/00268978300102721
    • M. Neumann, Mol. Phys. 50, 841 (1983). 10.1080/00268978300102721
    • (1983) Mol. Phys. , vol.50 , pp. 841
    • Neumann, M.1
  • 59
    • 39749138302 scopus 로고    scopus 로고
    • Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water
    • DOI 10.1063/1.2837299
    • G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys. 128, 074506 (2008). 10.1063/1.2837299 (Pubitemid 351304958)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.7 , pp. 074506
    • Fanourgakis, G.S.1    Xantheas, S.S.2
  • 61
  • 64
    • 36849125881 scopus 로고
    • 10.1063/1.1724992
    • G. E. Walrafen, J. Chem. Phys. 40, 3249 (1964). 10.1063/1.1724992
    • (1964) J. Chem. Phys. , vol.40 , pp. 3249
    • Walrafen, G.E.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.