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Volumn 137, Issue 8, 2012, Pages

Density maximum and polarizable models of water

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE ESTIMATION; ATTRACTIVE FORCE; CHARGE-ON-SPRING; CRITICAL PROPERTIES; DENSITY MAXIMA; DENSITY OF WATER; DIPOLE DISTRIBUTION; DISPERSION FORCE; DISPERSIVE ATTRACTIONS; FREEZING TEMPERATURES; GAUSSIANS; INDUCED DIPOLE MOMENTS; LEAST MEAN SQUARES; MOLECULAR DIPOLE MOMENT; POLARIZABLE MODEL; QUADRUPOLE MOMENTS; REPULSIVE FORCES; STRINGENT TEST;

EID: 84865776103     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4746419     Document Type: Article
Times cited : (33)

References (78)
  • 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
  • 3
    • 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
  • 6
    • 42549094990 scopus 로고    scopus 로고
    • Determination of phase diagrams via computer simulation: Methodology and applications to water, electrolytes and proteins
    • DOI 10.1088/0953-8984/20/15/153101, PII S0953898408349145
    • C. Vega, E. Sanz, J. L. F. Abascal, and E. G. Noya, J. Phys. Condens. Matter 20, 153101 (2008). 10.1088/0953-8984/20/15/153101 (Pubitemid 351592343)
    • (2008) Journal of Physics Condensed Matter , vol.20 , Issue.15 , pp. 153101
    • Vega, C.1    Sanz, E.2    Abascal, J.L.F.3    Noya, E.G.4
  • 10
    • 49349136633 scopus 로고
    • 10.1016/0021-9991(77)90028-6
    • F. J. Vesely, J. Comput. Phys. 24, 361 (1977). 10.1016/0021-9991(77) 90028-6
    • (1977) J. Comput. Phys. , vol.24 , pp. 361
    • Vesely, F.J.1
  • 13
    • 0000357781 scopus 로고
    • 10.1021/j100475a014
    • A. Warshel, J. Phys. Chem. 83, 1640 (1979). 10.1021/j100475a014
    • (1979) J. Phys. Chem. , vol.83 , pp. 1640
    • Warshel, A.1
  • 24
    • 28244441336 scopus 로고    scopus 로고
    • 10.1063/1.471605
    • S. S. Xantheas, J. Chem. Phys. 104, 8821 (1996). 10.1063/1.471605
    • (1996) J. Chem. Phys. , vol.104 , pp. 8821
    • Xantheas, S.S.1
  • 25
    • 0037154358 scopus 로고    scopus 로고
    • Development of transferable interaction models for water. I. Prominent features of the water dimer potential energy surface
    • DOI 10.1063/1.1423940
    • C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 116, 1479 (2002). 10.1063/1.1423940 (Pubitemid 34130006)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.4 , pp. 1479-1492
    • Burnham, C.J.1    Xantheas, S.S.2
  • 26
    • 0037154363 scopus 로고    scopus 로고
    • Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles
    • DOI 10.1063/1.1423941
    • S. S. Xantheas, C. J. Burnham, and R. J. Harrison, J. Chem. Phys. 116, 1493 (2002). 10.1063/1.1423941 (Pubitemid 34130007)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.4 , pp. 1493-1499
    • Xantheas, S.S.1    Burnham, C.J.2    Harrison, R.J.3
  • 27
    • 0037154332 scopus 로고    scopus 로고
    • Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2-R) form first principles
    • DOI 10.1063/1.1423942
    • C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 116, 1500 (2002). 10.1063/1.1423942 (Pubitemid 34130008)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.4 , pp. 1500-1510
    • Burnham, C.J.1    Xantheas, S.S.2
  • 29
  • 31
    • 10844297342 scopus 로고    scopus 로고
    • Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice
    • DOI 10.1063/1.1805516
    • H. Yu and W. F. van Gunsteren, J. Chem. Phys. 121, 9549 (2004). 10.1063/1.1805516 (Pubitemid 40001719)
    • (2004) Journal of Chemical Physics , vol.121 , Issue.19 , pp. 9549-9564
    • Yu, H.1    Van Gunsteren, W.F.2
  • 33
    • 22544463961 scopus 로고    scopus 로고
    • From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model
    • DOI 10.1063/1.1940033, 244511
    • P. Paricaud, M. Psedota, A. A. Chialvo, and P. T. Cummings, J. Chem. Phys. 122, 244511 (2005). 10.1063/1.1940033 (Pubitemid 41012660)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.24 , pp. 1-14
    • Paricaud, P.1    Predota, M.2    Chialvo, A.A.3    Cummings, P.T.4
  • 38
    • 1942425662 scopus 로고    scopus 로고
    • 10.1063/1.1652434
    • S. W. Rick, J. Chem. Phys. 120, 6085 (2004). 10.1063/1.1652434
    • (2004) J. Chem. Phys. , vol.120 , pp. 6085
    • Rick, S.W.1
  • 41
    • 26944495260 scopus 로고    scopus 로고
    • Relation between the melting temperature and the temperature of maximum density for the most common models of water
    • DOI 10.1063/1.2056539, 144504
    • C. Vega and J. L. F. Abascal, J. Chem. Phys. 123, 144504 (2005). 10.1063/1.2056539 (Pubitemid 41476730)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.14 , pp. 1-8
    • Vega, C.1    Abascal, J.L.F.2
  • 42
    • 11144313608 scopus 로고    scopus 로고
    • The ice/water interface: Density-temperature phase diagram for the SPC/E model of liquid water
    • DOI 10.1080/0892702031000152172
    • T. Bryk and A. D. J. Haymet, Mol. Simul. 30, 131 (2004). 10.1080/0892702031000152172 (Pubitemid 40026334)
    • (2004) Molecular Simulation , vol.30 , Issue.2-3 , pp. 131-135
    • Bryk, T.1    Haymet, A.D.J.2
  • 44
    • 0038062301 scopus 로고    scopus 로고
    • An examination of the five-site potential (TIP5P) for water
    • DOI 10.1063/1.1514572
    • M. Lísal, J. Kolafa, and I. Nezbeda, J. Chem. Phys. 117, 8892 (2002). 10.1063/1.1514572 (Pubitemid 35457594)
    • (2002) Journal of Chemical Physics , vol.117 , Issue.19 , pp. 8892-8897
    • Lisal, M.1    Kolafa, J.2    Nezbeda, I.3
  • 45
    • 0034831674 scopus 로고    scopus 로고
    • Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model
    • DOI 10.1063/1.1336805
    • S. W. Rick, J. Chem. Phys. 114, 2276 (2001). 10.1063/1.1336805 (Pubitemid 32873150)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.5 , pp. 2276-2283
    • Rick, S.W.1
  • 46
    • 0005279884 scopus 로고    scopus 로고
    • 10.1080/00268979909482916
    • P. Jedlovszky and R. Vallauri, Mol. Phys. 97, 1157 (1999). 10.1080/00268979909482916
    • (1999) Mol. Phys. , vol.97 , pp. 1157
    • Jedlovszky, P.1    Vallauri, R.2
  • 54
    • 34548101455 scopus 로고    scopus 로고
    • Quantum effects in liquid water from an ab initio-based polarizable force field
    • DOI 10.1063/1.2759484
    • F. Paesani, S. Iuchi, and G. A. Voth, J. Chem. Phys. 127, 074506 (2007). 10.1063/1.2759484 (Pubitemid 47294374)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.7 , pp. 074506
    • Paesani, F.1    Iuchi, S.2    Voth, G.A.3
  • 56
    • 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
  • 60
    • 0001068478 scopus 로고
    • 10.1063/1.434794
    • W. F. Murphy, J. Chem. Phys. 67, 5877 (1977). 10.1063/1.434794
    • (1977) J. Chem. Phys. , vol.67 , pp. 5877
    • Murphy, W.F.1
  • 61
    • 0000077396 scopus 로고    scopus 로고
    • 10.1063/1.479167
    • A. Morita and S. Kato, J. Chem. Phys. 110, 11987 (1999). 10.1063/1.479167
    • (1999) J. Chem. Phys. , vol.110 , pp. 11987
    • Morita, A.1    Kato, S.2
  • 62
    • 0000228899 scopus 로고    scopus 로고
    • 10.1016/S0009-2614(00)01026-5
    • Y. Tu and A. Laaksonen, Chem. Phys. Lett. 329, 283 (2000). 10.1016/S0009-2614(00)01026-5
    • (2000) Chem. Phys. Lett. , vol.329 , pp. 283
    • Tu, Y.1    Laaksonen, A.2
  • 63
    • 34248346304 scopus 로고    scopus 로고
    • Classical interaction model for the water molecule
    • DOI 10.1063/1.2730510
    • A. Baranyai and A. Bartók, J. Chem. Phys. 126, 184508 (2007). 10.1063/1.2730510 (Pubitemid 46743626)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.18 , pp. 184508
    • Baranyai, A.1    Bartok, A.2
  • 66
    • 69549135040 scopus 로고    scopus 로고
    • 10.1063/1.3200869
    • B. A. Bauer and S. Pater, J. Chem. Phys. 131, 084709 (2009). 10.1063/1.3200869
    • (2009) J. Chem. Phys. , vol.131 , pp. 084709
    • Bauer, B.A.1    Pater, S.2
  • 69
    • 84943502952 scopus 로고
    • 10.1080/00268978400101201
    • S. Nosé, Mol. Phys. 52, 255 (1984). 10.1080/00268978400101201
    • (1984) Mol. Phys. , vol.52 , pp. 255
    • Nosé, S.1
  • 70
    • 36749107785 scopus 로고
    • 10.1063/1.439486
    • H. C. Andersen, J. Chem. Phys. 72, 2384 (1980). 10.1063/1.439486
    • (1980) J. Chem. Phys. , vol.72 , pp. 2384
    • Andersen, H.C.1
  • 72
    • 77953334885 scopus 로고    scopus 로고
    • 10.1103/PhysRevE.81.056706
    • D. Rozmanov and P. G. Kusalik, Phys. Rev. E 81, 56706 (2010). 10.1103/PhysRevE.81.056706
    • (2010) Phys. Rev. e , vol.81 , pp. 56706
    • Rozmanov, D.1    Kusalik, P.G.2
  • 75
    • 0035870579 scopus 로고    scopus 로고
    • How to build a better pair potential for water
    • DOI 10.1063/1.1356002
    • B. Guillot and Y. Guissani, J. Chem. Phys. 114, 6720 (2001). 10.1063/1.1356002 (Pubitemid 32419546)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.15 , pp. 6720-6733
    • Guillot, B.1    Guissani, Y.2
  • 76
    • 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
  • 77
    • 84865702583 scopus 로고    scopus 로고
    • see for experimental data.
    • M. Chaplin, see http://www.lsbu.ac.uk/water/data.html for experimental data.
    • Chaplin, M.1
  • 78
    • 84865750592 scopus 로고    scopus 로고
    • See supplementary material at E-JCPSA6-137-040232 for numerical data of Figs..
    • See supplementary material at http://dx.doi.org/10.1063/1.4746419 E-JCPSA6-137-040232 for numerical data of Figs..


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