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Title: A molecular Debye-Huckel theory of solvation in polar fluids: An extension of the Born model

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. In conclusion, 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.

Authors:
ORCiD logo [1]; ORCiD logo [2]
  1. Guizhou Education Univ., Guiyang (People's Republic of China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1415821
Alternate Identifier(s):
OSTI ID: 1411490
Report Number(s):
IS-J-9538
Journal ID: ISSN 0021-9606; TRN: US1800857
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 21; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Xiao, Tiejun, and Song, Xueyu. A molecular Debye-Huckel theory of solvation in polar fluids: An extension of the Born model. United States: N. p., 2017. Web. doi:10.1063/1.4998255.
Xiao, Tiejun, & Song, Xueyu. A molecular Debye-Huckel theory of solvation in polar fluids: An extension of the Born model. United States. doi:10.1063/1.4998255.
Xiao, Tiejun, and Song, Xueyu. Wed . "A molecular Debye-Huckel theory of solvation in polar fluids: An extension of the Born model". United States. doi:10.1063/1.4998255.
@article{osti_1415821,
title = {A molecular Debye-Huckel theory of solvation in polar fluids: An extension of the Born model},
author = {Xiao, Tiejun and Song, Xueyu},
abstractNote = {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. In conclusion, 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.},
doi = {10.1063/1.4998255},
journal = {Journal of Chemical Physics},
number = 21,
volume = 147,
place = {United States},
year = {Wed Dec 06 00:00:00 EST 2017},
month = {Wed Dec 06 00:00:00 EST 2017}
}

Journal Article:
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Works referenced in this record:

DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism
journal, January 2006

  • Todorov, Ilian T.; Smith, William; Trachenko, Kostya
  • Journal of Materials Chemistry, Vol. 16, Issue 20, p. 1911-1918
  • DOI: 10.1039/b517931a