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Volumn 130, Issue 8, 2009, Pages

Electronic continuum model for molecular dynamics simulations

Author keywords

[No Author keywords available]

Indexed keywords

CERAMIC CAPACITORS; CONTINUUM MECHANICS; DIELECTRIC WAVEGUIDES; MOLECULAR DYNAMICS; PARAFFINS; PERMITTIVITY; POLARIZATION; STANDARDS;

EID: 61449183750     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3060164     Document Type: Article
Times cited : (172)

References (29)
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  • 24
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    • as given in the third column of Table, solvation free energies of ions in cyclohexane modeled by the standard MD are about several kcal/mol; whereas, values obtained by the polarizable Drude model are about -30 kcalmol. However, the total effect is contributed not only by the electrostatic polarization but also by the nonelectrostatic part of the solvation. The electrostatic parts of the nonpolarizable solvation energies are -0.81 and -0.75 kcalmol for methyl guanidinium and propyl guanidinium, respectively. Later data were kindly provided by authors in the personal communication.
    • I. Vorobyov, L. Li, and T. W. Allen, J. Phys. Chem. B 112, 9588 (2008); as given in the third column of Table, solvation free energies of ions in cyclohexane modeled by the standard MD are about several kcal/mol; whereas, values obtained by the polarizable Drude model are about -30 kcalmol. However, the total effect is contributed not only by the electrostatic polarization but also by the nonelectrostatic part of the solvation. The electrostatic parts of the nonpolarizable solvation energies are -0.81 and -0.75 kcalmol for methyl guanidinium and propyl guanidinium, respectively. Later data were kindly provided by authors in the personal communication.
    • (2008) J. Phys. Chem. B , vol.112 , pp. 9588
    • Vorobyov, I.1    Li, L.2    Allen, T.W.3
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    • Simonson, T.1    Carlsson, J.2    Case, D.3    Leontyev, I.V.4    Tachiya, M.5    Archontis, G.6    Simonson, T.7


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