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Quantum Simulations of Specific Ion Effects in Organic Solvents

Eisenhart, Andrew
http://orcid.org/0000-0003-2818-1248
http://rave.ohiolink.edu/etdc/view?acc_num=ucin1626356392775228

Abstract Details

2021, PhD, University of Cincinnati, Arts and Sciences: Chemistry.
The exploration and quantification of functional group effects are essential in developing novel materials for energy storage and pharmaceutical applications. As methods for prototyping new materials become more readily available, testable criteria for material optimization are needed. Challenges associated with creating these criteria lie with the difficulty of observing the microscopic behaviors that drive desirable macroscopic phenomena. In this work, I demonstrate the usage of various computational techniques to preform these observations directly. The two fields examined in my work (energy storage and species transport/encapsulation) can be related by their reliance on hydrogen-bond forming functional groups (or the elimination of these groups) to modulate their performance. This thesis makes the case that these hydrogen-bond forming groups are a driving factor for a system's performance and sometimes need to be modeled using sophisticated methods such as ab initio molecular dynamics (AIMD). In the specific field of energy storage this work contains the comparison of results from fit-by-analogy classical, experimental-fit classical, and AIMD simulations. Examining their ability to model the key interactions in glycerol carbonate electrolyte systems displays the shortcomings of both classical methods. The AIMD results of this work display that unique ion-pairing configurations can have large effects on the physicochemical properties of a liquid, and that the nature of the ion affects the medium-range structuring of the surrounding solvent. If this medium-range structuring is important to the macroscopic properties of the liquid, then the modeling of the solvent becomes that much more important, and treating charge transfer accurately between the ion and first two solvent shells may play a large part in the successful modeling of these liquids.
Thomas Beck, Ph.D. (Committee Chair)
George Stan, Ph.D. (Committee Member)
Yujie Sun, Ph.D. (Committee Member)
159 p.
Chemistry
Condensed Phase Simulations; Car Parrinello Molecular dynamics; Machine Learning; Specific Ion Effects; Energy Storage; Green Solvents

Recommended Citations

Citations

  • Eisenhart, A. (2021). Quantum Simulations of Specific Ion Effects in Organic Solvents [Doctoral dissertation, University of Cincinnati]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1626356392775228

    APA Style (7th edition)

  • Eisenhart, Andrew. Quantum Simulations of Specific Ion Effects in Organic Solvents. 2021. University of Cincinnati, Doctoral dissertation. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=ucin1626356392775228.

    MLA Style (8th edition)

  • Eisenhart, Andrew. "Quantum Simulations of Specific Ion Effects in Organic Solvents." Doctoral dissertation, University of Cincinnati, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1626356392775228

    Chicago Manual of Style (17th edition)

ucin1626356392775228
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This open access ETD is published by University of Cincinnati and OhioLINK.