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

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:
Report Number(s):
IS-J 9308
Journal ID: ISSN 0021-9606
Grant/Contract Number:
AC02-07CH11358; W-7405-430 ENG-82
Type:
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)
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)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1355756
Alternate Identifier(s):
OSTI ID: 1393728