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Volumn 110, Issue 19, 1999, Pages 9646-9655

Molecular dynamics simulation study of water near critical conditions. I. Structure and solvation free energetics

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EID: 0000826119     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478929     Document Type: Article
Times cited : (29)

References (81)
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    • (d) J. Chem. Phys. 105, 8274 (1996).
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    • note
    • The monomer dipole moment and polarizability, dimer geometry and energy, and liquid structure and energy under an ambient condition are the main properties of water we fitted in the parametrization.
  • 55
    • 85034489594 scopus 로고    scopus 로고
    • note
    • The limitations of this approximation and its improvement within the TAB description are discussed in Ref. 33a.
  • 58
    • 85034500069 scopus 로고    scopus 로고
    • note
    • i (and thus diagonal and overlap charge distributions) is not unique; there are actually infinitely many different ways to partition charges to five sites for a given dipole vector. Since the exploration of this large parameter space with a trial-and-error method is rather time-consuming, we have examined only a limited number of possibilities. Thus, a different set of parametric values could lead to a considerably better description than the current TAB/10D model even though the latter provides a good overall description for water.
  • 64
    • 85034510628 scopus 로고    scopus 로고
    • note
    • As noted in Ref. 33b, it seems to be a general trend that the inclusion of electronic polarizability reduces the tetrahedral structure in the simulation results.
  • 65
    • 85034499220 scopus 로고    scopus 로고
    • note
    • OD in Eq. (4.1).
  • 66
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    • note
    • -3.
  • 67
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    • edited by R. A. Home Wiley, New York
    • See, e.g., G. S. Kell, in Water and Aqueous Solutions, edited by R. A. Home (Wiley, New York, 1972).
    • (1972) Water and Aqueous Solutions
    • Kell, G.S.1
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    • note
    • ∝ calculations (see Ref. 33b).
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    • Continuum solvation models
    • edited by O. Tapia and J. Bertrán Kluwer, Dordrecht
    • and C. J. Cramer and D. G. Truhlar, "Continuum solvation models," in Solvent Effects and Chemical Reactivity, edited by O. Tapia and J. Bertrán (Kluwer, Dordrecht, 1995).
    • (1995) Solvent Effects and Chemical Reactivity
    • Cramer, C.J.1    Truhlar, D.G.2
  • 76
    • 0001286942 scopus 로고
    • z) as the solvation free energy curve, we have ignored the polarizability effects of the solute, i.e., central water molecule. While this may be reasonable for the ground electronic state of water, its proper account is needed for excited states since the latter are quite polarizable. For MD studies of polarizability effects on solvation, see B. D. Bursulaya, D. A. Zichi, and H. J. Kim, J. Phys. Chem. 99, 10069 (1995);
    • (1995) J. Phys. Chem. , vol.99 , pp. 10069
    • Bursulaya, B.D.1    Zichi, D.A.2    Kim, H.J.3
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    • note
    • z.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.