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Article
A molecular Debye-Hückel theory of solvation in polar fluids: An extension of the Born model
Ames Laboratory Accepted Manuscripts
  • Tiejun Xiao, Guizhou Education University
  • Xueyu Song, Iowa State University and Ames Laboratory
Publication Date
12-6-2017
Department
Ames Laboratory; Chemistry
OSTI ID+
1415821
Report Number
IS-J 9538
DOI
10.1063/1.4998255
Journal Title
The Journal of Chemical Physics
Abstract

A dielectric response theory of solvation beyond the conventional Born model for polar fluids is presented. The dielectric response of a polar fluid is described by a Born response mode and a linear combination of Debye-Hückel-like response modes that capture the nonlocal response of polar fluids. The Born mode is characterized by a bulk dielectric constant, while a Debye-Hückel mode is characterized by its corresponding Debye screening length. Both the bulk dielectric constant and the Debye screening lengths are determined from the bulk dielectric function of the polar fluid. The linear combination coefficients of the response modes are evaluated in a self-consistent way and can be used to evaluate the electrostatic contribution to the thermodynamic properties of a polar fluid. Our theory is applied to a dipolar hard sphere fluid as well as interaction site models of polar fluids such as water, where the electrostatic contribution to their thermodynamic properties can be obtained accurately.

DOE Contract Number(s)
AC02-07CH11358
Language
en
Publisher
Iowa State University Digital Repository, Ames IA (United States)
Citation Information
Tiejun Xiao and Xueyu Song. "A molecular Debye-Hückel theory of solvation in polar fluids: An extension of the Born model" Vol. 147 Iss. 21 (2017) p. 214502
Available at: http://works.bepress.com/xueyu-song/50/