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:
-
- Guizhou Education Univ., Guiyang (People's Republic of China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Lab., 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:
- 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. https://doi.org/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. https://doi.org/10.1063/1.4998255. https://www.osti.gov/servlets/purl/1415821.
@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}
}
Web of Science
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