A molecular DebyeHuckel 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 DebyeHückellike response modes that capture the nonlocal response of polar fluids. The Born mode is characterized by a bulk dielectric constant, while a DebyeHückel 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 selfconsistent 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 Laboratory (AMES), Ames, IA (United States)
 Sponsoring Org.:
 USDOE
 OSTI Identifier:
 1415821
 Alternate Identifier(s):
 OSTI ID: 1411490
 Report Number(s):
 ISJ9538
Journal ID: ISSN 00219606; TRN: US1800857
 Grant/Contract Number:
 AC0207CH11358
 Resource Type:
 Accepted Manuscript
 Journal Name:
 Journal of Chemical Physics
 Additional Journal Information:
 Journal Volume: 147; Journal Issue: 21; Journal ID: ISSN 00219606
 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 DebyeHuckel 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 DebyeHuckel 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 DebyeHuckel theory of solvation in polar fluids: An extension of the Born model". United States. doi:10.1063/1.4998255. https://www.osti.gov/servlets/purl/1415821.
@article{osti_1415821,
title = {A molecular DebyeHuckel 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 DebyeHückellike response modes that capture the nonlocal response of polar fluids. The Born mode is characterized by a bulk dielectric constant, while a DebyeHückel 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 selfconsistent 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 = {2017},
month = {12}
}
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