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Volumn 132, Issue 1, 2010, Pages

The surface tension of TIP4P/2005 water model using the Ewald sums for the dispersion interactions

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION OF WATER; COMPUTATIONAL COSTS; DIRECT SIMULATION; DISPERSION INTERACTION; ELECTROSTATIC INTERACTIONS; EWALD SUMMATION METHOD; EWALD SUMS; FINITE SIZE EFFECT; INTERFACIAL PROPERTY; LENNARD JONES; LIQUID-VAPOR; LONG RANGE; MOLECULAR DIAMETER; OSCILLATORY BEHAVIORS; SIMULATION ERROR; SIMULATION PROGRAM; SURFACE AREA; SYSTEM SIZE; WATER MODELS; WATER MOLECULE;

EID: 75749148395     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3279128     Document Type: Article
Times cited : (101)

References (33)
  • 1
    • 0001317269 scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.462271
    • B. Smit, J. Chem. Phys. JCPSA6 0021-9606 96, 8639 (1992). 10.1063/1.462271
    • (1992) J. Chem. Phys. , vol.96 , pp. 8639
    • Smit, B.1
  • 2
    • 0000415550 scopus 로고    scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.480192
    • A. Trokymchuck and J. Alejandre, J. Chem. Phys. JCPSA6 0021-9606 111, 8510 (1999). 10.1063/1.480192
    • (1999) J. Chem. Phys. , vol.111 , pp. 8510
    • Trokymchuck, A.1    Alejandre, J.2
  • 4
    • 25444435148 scopus 로고    scopus 로고
    • Oscillatory surface tension due to finite-size effects
    • DOI 10.1063/1.2018640, 114702
    • P. Orea, J. López-Lemus, and J. Alejandre, J. Chem. Phys. JCPSA6 0021-9606 123, 114702 (2005). 10.1063/1.2018640 (Pubitemid 41377082)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.11 , pp. 1-6
    • Orea, P.1    Lopez-Lemus, J.2    Alejandre, J.3
  • 7
    • 17444407925 scopus 로고    scopus 로고
    • Molecular dynamics simulations of the surface tension of ionic liquids
    • DOI 10.1063/1.1861878, 104710
    • M. González-Melchor, F. Bresme, and J. Alejandre, J. Chem. Phys. JCPSA6 0021-9606 122, 104710 (2005). 10.1063/1.1861878 (Pubitemid 40536594)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.10 , pp. 1-8
    • Gonzalez-Melchor, M.1    Bresme, F.2    Alejandre, J.3
  • 10
    • 26444584995 scopus 로고    scopus 로고
    • Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials
    • DOI 10.1063/1.2038827, 134703
    • G. J. Gloor, G. Jackson, F. J. Blas, and E. de Miguel, J. Chem. Phys. JCPSA6 0021-9606 123, 134703 (2005). 10.1063/1.2038827 (Pubitemid 41434737)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.13 , pp. 1-19
    • Gloor, G.J.1    Jackson, G.2    Blas, F.J.3    De Miguel, E.4
  • 11
    • 34247324361 scopus 로고    scopus 로고
    • Surface tension of the most popular models of water by using the test-area simulation method
    • DOI 10.1063/1.2715577
    • C. Vega and E. de Miguel, J. Chem. Phys. JCPSA6 0021-9606 126, 154707 (2007). 10.1063/1.2715577 (Pubitemid 46644954)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.15 , pp. 154707
    • Vega, C.1    De Miguel, E.2
  • 12
    • 42449098588 scopus 로고    scopus 로고
    • Surface tension of water and acid gases from Monte Carlo simulations
    • DOI 10.1063/1.2904458
    • A. Ghoufi, F. Goujon, V. Lachet, and P. Malfreyt, J. Chem. Phys. JCPSA6 0021-9606 128, 154716 (2008). 10.1063/1.2904458 (Pubitemid 351574685)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.15 , pp. 154716
    • Ghoufi, A.1    Goujon, F.2    Lachet, V.3    Malfreyt, P.4
  • 13
    • 33644553113 scopus 로고    scopus 로고
    • Calculation of phase coexistence properties and surface tensions of n-alkanes with grand-canonical transition-matrix Monte Carlo simulation and finite-size scaling
    • DOI 10.1021/jp055170i
    • J. K. Singh and J. Errington, J. Phys. Chem. B JPCBFK 1089-5647 110, 1369 (2006). 10.1021/jp055170i (Pubitemid 43301140)
    • (2006) Journal of Physical Chemistry B , vol.110 , Issue.3 , pp. 1369-1376
    • Singh, J.K.1    Errington, J.R.2
  • 14
    • 38049072096 scopus 로고    scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.2812285
    • E. M. Grzelak and J. Errington, J. Chem. Phys. JCPSA6 0021-9606 128, 014710 (2008). 10.1063/1.2812285
    • (2008) J. Chem. Phys. , vol.128 , pp. 014710
    • Grzelak, E.M.1    Errington, J.2
  • 15
    • 61949368325 scopus 로고    scopus 로고
    • JPCBFK 1089-5647,. 10.1021/jp8012514
    • R. D. Mountain, J. Phys. Chem. B JPCBFK 1089-5647 113, 482 (2009). 10.1021/jp8012514
    • (2009) J. Phys. Chem. B , vol.113 , pp. 482
    • Mountain, R.D.1
  • 17
    • 1542747071 scopus 로고
    • JPCHAX 0022-3654,. 10.1021/j100358a012
    • N. Karasawa and W. Goddard III, J. Phys. Chem. JPCHAX 0022-3654 93, 7320 (1989). 10.1021/j100358a012
    • (1989) J. Phys. Chem. , vol.93 , pp. 7320
    • Karasawa, N.1    Iii, G.W.2
  • 18
    • 33746623726 scopus 로고    scopus 로고
    • Liquid-vapour equilibrium of n -alkanes using interface simulations
    • DOI 10.1080/00268970600691274, PII K401071142101R65
    • J. López-Lemus, M. Romero-Bastida, T. A. Darden, and J. Alejandre, Mol. Phys. MOPHAM 0026-8976 104, 2413 (2006). 10.1080/00268970600691274 (Pubitemid 44154995)
    • (2006) Molecular Physics , vol.104 , Issue.15 , pp. 2413-2421
    • Lopez-Lemus, J.1    Romero-Bastida, M.2    Darden, T.A.3    Alejandre, J.4
  • 20
    • 9744251587 scopus 로고    scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.1802672
    • D. Duque and L. Vega, J. Chem. Phys. JCPSA6 0021-9606 121, 8611 (2004). 10.1063/1.1802672
    • (2004) J. Chem. Phys. , vol.121 , pp. 8611
    • Duque, D.1    Vega, L.2
  • 21
    • 33645808639 scopus 로고    scopus 로고
    • JPCBFK 1089-5647,. 10.1021/jp056344z
    • J. Janeček, J. Phys. Chem. B JPCBFK 1089-5647 110, 6264 (2006). 10.1021/jp056344z
    • (2006) J. Phys. Chem. B , vol.110 , pp. 6264
    • Janeček, J.1
  • 22
    • 0001213220 scopus 로고    scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.473463
    • M. Guo and B. C. Y. Lu, J. Chem. Phys. JCPSA6 0021-9606 106, 3688 (1997). 10.1063/1.473463
    • (1997) J. Chem. Phys. , vol.106 , pp. 3688
    • Guo, M.1    Lu, B.C.Y.2
  • 24
    • 29244471731 scopus 로고    scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.2121687
    • J. L. F. Abascal and C. Vega, J. Chem. Phys. JCPSA6 0021-9606 123, 234505 (2005). 10.1063/1.2121687
    • (2005) J. Chem. Phys. , vol.123 , pp. 234505
    • Abascal, J.L.F.1    Vega, C.2
  • 25
    • 0037145195 scopus 로고    scopus 로고
    • Thermodynamic and transport properties of simple fluids using lattice sums: Bulk phases and liquid-vapour interface
    • DOI 10.1080/00268970210121669
    • J. López-Lemus and J. Alejandre, Mol. Phys. MOPHAM 0026-8976 100, 2983 (2002). 10.1080/00268970210121669 (Pubitemid 35446161)
    • (2002) Molecular Physics , vol.100 , Issue.18 , pp. 2983-2992
    • Lopez-Lemus, J.1    Alejandre, J.2
  • 26
    • 0000344261 scopus 로고
    • MOPHAM 0026-8976,. 10.1080/00268979500100371
    • D. Brown and S. Neyeret, Mol. Phys. MOPHAM 0026-8976 84, 577 (1995). 10.1080/00268979500100371
    • (1995) Mol. Phys. , vol.84 , pp. 577
    • Brown, D.1    Neyeret, S.2
  • 30
    • 36549099430 scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.453919
    • M. Matsumoto and Y. Kataoka, J. Chem. Phys. JCPSA6 0021-9606 88, 3233 (1988). 10.1063/1.453919
    • (1988) J. Chem. Phys. , vol.88 , pp. 3233
    • Matsumoto, M.1    Kataoka, Y.2
  • 31
    • 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. JCPSA6 0021-9606 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
    • 36449000910 scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.465023
    • D. A. Kofke, J. Chem. Phys. JCPSA6 0021-9606 98, 4149 (1993). 10.1063/1.465023
    • (1993) J. Chem. Phys. , vol.98 , pp. 4149
    • Kofke, D.A.1
  • 33
    • 75749133183 scopus 로고    scopus 로고
    • Thermophysical Properties of Fluid Systems, NIST Chemistry WebBook, NIST Standard Reference Database, edited by Linstrom and W. G. Mallard.
    • E. W. Lemmon, M. O. McLinden, and D. G. Friend, 2005, Thermophysical Properties of Fluid Systems, NIST Chemistry WebBook, NIST Standard Reference Database, edited by, Linstrom, and, W. G. Mallard, http://webbook.nist.gov.
    • (2005)
    • Lemmon, E.W.1    McLinden, M.O.2    Friend, D.G.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.