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Article
Variational Approach for Nonpolar Solvation Analysis
The Journal of Chemical Physics (2012)
  • Zhan Chen, Georgia Southern University
  • Shan Zhao, University of Alabama - Tuscaloosa
  • Jaehun Chun, Pacific Northwest National Laboratory
  • Dennis G. Thomas, Pacific Northwest National Laboratory
  • Nathan A. Baker, Pacific Northwest National Laboratory
  • Peter W. Bates, Michigan State University
  • Guo-Wei Wei, Michigan State University
Abstract
Solvation analysis is one of the most important tasks in chemical and biological modeling. Implicit solventmodels are some of the most popular approaches. However, commonly used implicit solventmodels rely on unphysical definitions of solvent-solute boundaries. Based on differential geometry, the present work defines the solvent-solute boundary via the variation of the nonpolar solvation free energy. The solvation free energy functional of the system is constructed based on a continuum description of the solvent and the discrete description of the solute, which are dynamically coupled by the solvent-solute boundaries via van der Waals interactions. The first variation of the energy functional gives rise to the governing Laplace-Beltrami equation. The present model predictions of the nonpolar solvation energies are in an excellent agreement with experimental data, which supports the validity of the proposed nonpolar solvation model.
Keywords
  • Solvation analysis,
  • Chemical modeling,
  • Biological modeling,
  • Implicit solventmodels,
  • Differential geometry,
  • Laplace-Beltrami equation
Disciplines
Publication Date
August, 2012
DOI
10.1063/1.4745084
Citation Information
Zhan Chen, Shan Zhao, Jaehun Chun, Dennis G. Thomas, et al.. "Variational Approach for Nonpolar Solvation Analysis" The Journal of Chemical Physics Vol. 137 Iss. 8 (2012) p. 084101 ISSN: 1089-7690
Available at: http://works.bepress.com/zhan_chen/6/