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The Mechanism of Proton Transport in Imidazolium-Based and Hydronium-Based Protic Ionic Liquid Systems

Moses, Aurelia Ann
http://rave.ohiolink.edu/etdc/view?acc_num=ysu1660218006205518

Abstract Details

2022, Master of Science in Chemistry, Youngstown State University, Department of Biological Sciences and Chemistry.
The mechanism of proton transport was studied computationally using ab initio molecular dynamics (AIMD) in three protic ionic liquid (PIL) systems to determine how charge diffusion was impacted by various factors. Such ionic liquids can be used to increase the efficiency of proton-conducting layers in hydrogen fuel cells so the fuel cells can operate at higher temperatures without expending as much labor and cost to do so. The first system used n-ethylimidazolium (C2HIm+) as a cation and determined how the addition of a solvent changed the rate of diffusion as well as changing the anion, using both the anion form of bis(trifluoromethanesulfonyl)imide (TFSI-) and acetate ion. The second set of simulations were similar to the first, but used a simpler [HIm+][TFSI-] and determined the effect of temperature on PILs with added solvent over an 80 K range. Finally, a third set of simulations was run to determine the mechanism of proton transport in a solvate ionic liquid (SIL) system with 18-crown-6-etherâ—ŹH3O+ used as the cation and running simulations containing both TFSI- and acetate as the anion. The research outlined in this thesis shows that these systems can be reliably studied computationally with AIMD and allows insight for a greater understanding of these systems.
Christopher Arntsen, PhD (Advisor)
Brian Leskiw, PhD (Committee Member)
Clovis Linkous, PhD (Committee Member)
76 p.
Chemistry; Physical Chemistry
Ionic liquids; solvate ionic liquids; imidazolium-based ionic liquids; hydronium-based ionic liquids; proton transport; Grotthuss mechanism; computational chemistry

Recommended Citations

Citations

  • Moses, A. A. (2022). The Mechanism of Proton Transport in Imidazolium-Based and Hydronium-Based Protic Ionic Liquid Systems [Master's thesis, Youngstown State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=ysu1660218006205518

    APA Style (7th edition)

  • Moses, Aurelia. The Mechanism of Proton Transport in Imidazolium-Based and Hydronium-Based Protic Ionic Liquid Systems. 2022. Youngstown State University, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=ysu1660218006205518.

    MLA Style (8th edition)

  • Moses, Aurelia. "The Mechanism of Proton Transport in Imidazolium-Based and Hydronium-Based Protic Ionic Liquid Systems." Master's thesis, Youngstown State University, 2022. http://rave.ohiolink.edu/etdc/view?acc_num=ysu1660218006205518

    Chicago Manual of Style (17th edition)

ysu1660218006205518
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© 2022, all rights reserved.
This open access ETD is published by Youngstown State University and OhioLINK.