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Title: A molecular Debye-Hückel theory and its applications to electrolyte solutions: The size asymmetric case

Abstract

We developed a molecular Debye-Hückel theory for electrolyte solutions with size asymmetry, where the dielectric response of an electrolyte solution is described by a linear combination of Debye-Hückel-like response modes. Furthermore, as the size asymmetry of an electrolyte solution leads to a charge imbalanced border zone around a solute, the dielectric response to the solute is characterized by two types of charge sources, namely, a bare solute charge and a charge distribution due to size asymmetry. These two kinds of charge sources are screened by the solvent differently, our theory presents a method to calculate the mean electric potential as well as the electrostatic contributions to thermodynamic properties. Finally, the theory was successfully applied to binary as well as multi-component primitive models of electrolyte solutions.

Authors:
ORCiD logo [1]; ORCiD logo [2]
  1. Guizhou Education Univ., Guiyang (People's Republic of China). Guizhou Provincial Key Lab. of Computational Nan-Material Science
  2. Iowa State Univ., Ames, IA (United States). Dept. of Chemistry and Ames Lab.
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Natural Science Foundation of China (NNSFC)
OSTI Identifier:
1355756
Alternate Identifier(s):
OSTI ID: 1393728
Report Number(s):
IS-J 9308
Journal ID: ISSN 0021-9606
Grant/Contract Number:  
AC02-07CH11358; W-7405-430 ENG-82
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 12; 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-Hückel theory and its applications to electrolyte solutions: The size asymmetric case. United States: N. p., 2017. Web. doi:10.1063/1.4978895.
Xiao, Tiejun, & Song, Xueyu. A molecular Debye-Hückel theory and its applications to electrolyte solutions: The size asymmetric case. United States. doi:10.1063/1.4978895.
Xiao, Tiejun, and Song, Xueyu. Tue . "A molecular Debye-Hückel theory and its applications to electrolyte solutions: The size asymmetric case". United States. doi:10.1063/1.4978895. https://www.osti.gov/servlets/purl/1355756.
@article{osti_1355756,
title = {A molecular Debye-Hückel theory and its applications to electrolyte solutions: The size asymmetric case},
author = {Xiao, Tiejun and Song, Xueyu},
abstractNote = {We developed a molecular Debye-Hückel theory for electrolyte solutions with size asymmetry, where the dielectric response of an electrolyte solution is described by a linear combination of Debye-Hückel-like response modes. Furthermore, as the size asymmetry of an electrolyte solution leads to a charge imbalanced border zone around a solute, the dielectric response to the solute is characterized by two types of charge sources, namely, a bare solute charge and a charge distribution due to size asymmetry. These two kinds of charge sources are screened by the solvent differently, our theory presents a method to calculate the mean electric potential as well as the electrostatic contributions to thermodynamic properties. Finally, the theory was successfully applied to binary as well as multi-component primitive models of electrolyte solutions.},
doi = {10.1063/1.4978895},
journal = {Journal of Chemical Physics},
number = 12,
volume = 146,
place = {United States},
year = {Tue Mar 28 00:00:00 EDT 2017},
month = {Tue Mar 28 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
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