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Title: Theoretical and experimental study of mixed solvent electrolytes

Abstract

In the original proposal to study mixed solvent electrolyte solutions, four major goals were formulated: fundamental modeling of mixed solvent electrolytes using numerically solved integral equation approximation theories; evaluation of intermolecular pair potential models by computer simulation of selected systems for comparison with experiment and the numerical integral equation studies; development of fundamentally based correlations for the thermodynamic properties of mixed solvent electrolyte solutions using analytically solvable statistical mechanical models; and extension of experimental database on mixed solvent electrolytes by performing vapor-liquid equilibrium measurements on selected systems. This paper discusses the progress on these goals.

Authors:
;
Publication Date:
Research Org.:
Virginia Univ., Charlottesville, VA (USA). Dept. of Chemical Engineering
Sponsoring Org.:
DOE/ER
OSTI Identifier:
6453447
Report Number(s):
DOE/ER/13943-2
ON: DE91005720; TRN: 91-001549
DOE Contract Number:
FG05-88ER13943
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ELECTROLYTES; COMPRESSIBLE FLOW; MIXED SOLVENTS; PROGRESS REPORT; DISPERSIONS; DOCUMENT TYPES; FLUID FLOW; MIXTURES; SOLVENTS; 400400* - Electrochemistry; 400201 - Chemical & Physicochemical Properties

Citation Formats

Cummings, P.T., and O'Connell, J.P. Theoretical and experimental study of mixed solvent electrolytes. United States: N. p., 1990. Web. doi:10.2172/6453447.
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Cummings, P.T., & O'Connell, J.P. Theoretical and experimental study of mixed solvent electrolytes. United States. doi:10.2172/6453447.
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Cummings, P.T., and O'Connell, J.P. Mon . "Theoretical and experimental study of mixed solvent electrolytes". United States. doi:10.2172/6453447. https://www.osti.gov/servlets/purl/6453447.
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@article{osti_6453447,
title = {Theoretical and experimental study of mixed solvent electrolytes},
author = {Cummings, P.T. and O'Connell, J.P.},
abstractNote = {In the original proposal to study mixed solvent electrolyte solutions, four major goals were formulated: fundamental modeling of mixed solvent electrolytes using numerically solved integral equation approximation theories; evaluation of intermolecular pair potential models by computer simulation of selected systems for comparison with experiment and the numerical integral equation studies; development of fundamentally based correlations for the thermodynamic properties of mixed solvent electrolyte solutions using analytically solvable statistical mechanical models; and extension of experimental database on mixed solvent electrolytes by performing vapor-liquid equilibrium measurements on selected systems. This paper discusses the progress on these goals.},
doi = {10.2172/6453447},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 1990},
month = {Mon Jan 01 00:00:00 EST 1990}
}
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Technical Report:
View Technical Report (0.66 MB)
DOI:  10.2172/6453447
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  • ;
    The goals of the research program evolved into six areas: Molecular simulation of phase equilibria in aqueous and mixed solvent electrolyte solutions. Molecular simulation of solvation and structure in supercritical aqueous systems. Extension of experimental database on mixed solvent electrolytes. Analysis of the thermodynamic properties of mixed solvent electrolyte solutions and mixed electrolyte solutions using fluctuation solution theory. Development of analytic expressions for thermodynamic properties of mixed solvent electrolyte solutions using analytically solved integral equation approximations. Fundamental modeling of mixed solvent electrolytes using numerically solved integral equation approximation theories.

  • Progress has been made on three of the four main objectives of the research program as originally envisaged. As described in the separately submitted continuation proposal, the personnel required to make significant progress in the coming year are now in place and we expect a particularly productive second funding period.

  • ;
    The goals of the research program have evolved into the following: Molecular simulation of phase equilibria in aqueous and mixed solvent electrolyte solutions; molecular simulation of solvation and structure in supercritical aqueous systems; extension of experimental database on mixed solvent electrolytes; analysis of the thermodynamic properties of mixed solvent electrolyte solutions and mixed electrolyte solutions using fluctuation solution theory; development of analytic expressions for thermodynamic properties of mixed solvent electrolyte solutions using analytically solved integral equation approximations; and fundamental modeling of mixed solvent electrolytes using numerically solved integral equation approximation theories. We report and evaluate our progress during the periodmore » of the grant in light of these six goals in detail in this paper.« less

  • The research objectives were: perform Gibbs ensemble Monte Carlo simulation of mixed solvent electrolytes (ethanol/water/NaCl); perform molecular dynamics simulation of supercritical aqueous (electrolyte) solutions; measure experimentally phase equilibria in water/alcohol/organic salt mixtures; and conduct integral equation studies of mixed solvent electrolytes. Progress on all objectives is reported (the most progress was on the molecular dynamics simulation).

  • ;
    The goals of the research program have evolved into the following: Molecular simulation of phase equilibria in aqueous and mixed solvent electrolyte solutions; molecular simulation of solvation and structure in supercritical aqueous systems; extension of experimental database on mixed solvent electrolytes; analysis of the thermodynamic properties of mixed solvent electrolyte solutions and mixed electrolyte solutions using fluctuation solution theory; development of analytic expressions for thermodynamic properties of mixed solvent electrolyte solutions using analytically solved integral equation approximations; and fundamental modeling of mixed solvent electrolytes using numerically solved integral equation approximation theories. We report and evaluate our progress during the periodmore » of the grant in light of these six goals in detail in this paper.« less