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Article
Minimization and Eulerian Formulation of Differential Geometry Based Nonpolar Multiscale Solvation Models
Molecular Based Mathematical Biology
  • Zhan Chen, Georgia Southern University
Document Type
Article
Publication Date
12-30-2016
DOI
10.1515/mlbmb-2016-0005
Disciplines
Abstract

In this work, the existence of a global minimizer for the previous Lagrangian formulation of nonpolar solvation model proposed in [1] has been proved. One of the proofs involves a construction of a phase field model that converges to the Lagrangian formulation. Moreover, an Eulerian formulation of nonpolar solvation model is proposed and implemented under a similar parameterization scheme to that in [1]. By doing so, the connection, similarity and difference between the Eulerian formulation and its Lagrangian counterpart can be analyzed. It turns out that both of them have a great potential in solvation prediction for nonpolar molecules, while their decompositions of attractive and repulsive parts are different. That indicates a distinction between phase field models of solvation and our Eulerian formulation.

Citation Information
Zhan Chen. "Minimization and Eulerian Formulation of Differential Geometry Based Nonpolar Multiscale Solvation Models" Molecular Based Mathematical Biology Vol. 4 Iss. 1 (2016) p. 47 - 62 ISSN: 2299-3266
Available at: http://works.bepress.com/zhan_chen/23/