Hydration free energy of water

Hummer, Gerhard; Pratt, Lawrence R.; Garcia, Angel E.

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Hydration free energy of water

Hummer, G., Pratt, L. R., & Garcia, A. E. (1995). Hydration free energy of water. The Journal of Physical Chemistry, 99(38), 14188-14194.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0009-20BF-C Version Permalink: https://hdl.handle.net/21.11116/0000-000B-919C-1

Genre: Journal Article

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Creators:
Hummer, Gerhard^{1, 2}, Author
Pratt, Lawrence R.³, Author
Garcia, Angel E.³, Author

Affiliations:
1Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, Los Alamos, New Mexico, USA, ou_persistent22
2Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico, USA, ou_persistent22
3External Organizations, ou_persistent22

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Abstract: We 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 (/. 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.

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Language(s): eng - English

Dates: Submitted: 1995-05-16Accepted: 1995-07-11Date issued: 1995

Publication Status: Issued

Pages: 7

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Rev. Type: Peer

Identifiers: BibTex Citekey: hummer_hydration_1995

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Title: The Journal of Physical Chemistry

Abbreviation : J. Phys. Chem.

Source Genre: Journal

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Publ. Info: Washington, D.C. : American Chemical Society

Pages: - Volume / Issue: 99 (38) Sequence Number: - Start / End Page: 14188 - 14194 Identifier: ISSN: 1932-7447
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_3