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Dissertation/Thesis Abstract

Molecular Simulation of Ionic Liquids: Effects of Solvation, Humidification, and Confinement
by Thompson, Matt W., Ph.D., Vanderbilt University, 2019, 211; 27540175
Abstract (Summary)

Ionic liquids are organic salts that exist in the liquid state near ambient conditions. They exhibit remarkable physical properties and hold great potential for a number of applications across several industries. This dissertation primarily focuses on their use in electrochemical capacitors, or supercapacitors. These are energy storage devices that store energy by physical adsorption of ions at charged interfaces and, as a result, exhibit greater power density and lower energy density than batteries. This dissertation explores some potential means by which the performance of supercapacitors can be increased. One proposed technique is dissolving ionic liquids in organic solvents, by which ion mobility is greatly enhanced and, as a result, power density increased. Fundamental connections between solvent properties and ionic liquid structure and dynamics, however, are not well-understood. We have employed a computational screening study to consider 400 mixtures of ionic liquids in organic solvents. Trends between solvent properties, mixture properties, and their effects on energy storage applications, are discussed. Other topics discussed are the effects of added water content, the effects of confinement in nanopores, and novel 2-D materials called MXenes.

Indexing (document details)
Advisor: Cummings, Peter T.
Commitee: McCabe, Clare, Walker, D. Greg, Laibinis, Paul E.
School: Vanderbilt University
Department: Chemical and Biomolecular Engineering
School Location: United States -- Tennessee
Source: DAI-B 82/9(E), Dissertation Abstracts International
Subjects: Chemical engineering, Materials science, Computer science
Keywords: Carbide-derived carbons, Electrolytes, Ionic liquids, Molecular dynamics, Molecular simulation, Nanoscience
Publication Number: 27540175
ISBN: 9798582576983
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