The hydration free energy of water

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dc.creatorHummer, Gerhard
dc.creatorPratt, Lawrence R.
dc.creatorGarcia, Angel E.
dc.date1995-07-20
dc.date.accessioned2026-07-07T09:08:11Z
dc.date.available2026-07-07T09:08:11Z
dc.descriptionWe study the chemical potential of water as a function of charge based on perturbation theory. By calculating the electrostatic-energy fluctuations of two states (fully charged and uncharged) we are able to determine accurate values for the dependence of the chemical potential on charge. We find identical results for the chemical-potential difference of fully charged and uncharged water from overlapping-histogram and acceptance-ratio methods and by smoothly connecting the curves of direct exponential averages. Our results agree with those of Rick and Berne (J. Am. Chem. Soc., 1994, 116, 3949) with respect to both the chemical-potential difference and its dependence on the charge coupling parameter. We observe significant deviations from simple Gaussian-fluctuation statistics. The dependence on the coupling parameter is not quadratic, as would be inferred from linear continuum models of electrostatics.
dc.description10 pages, 4 Postscript figures, uses revtex.sty
dc.identifierhttps://arxiv.org/abs/chem-ph/9507004
dc.identifierhttp://arxiv.org/abs/chem-ph/9507004
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/150628
dc.subjectChemical Physics
dc.titleThe hydration free energy of water
dc.typetext

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