Quantum Simulations of Specific Ion Effects in Organic Solvents

Quantum Simulations of Specific Ion Effects in Organic Solvents

Bibliographic Details
Main Author: Eisenhart, Andrew
Language:English
Published: University of Cincinnati / OhioLINK 2021
Subjects:
Chemistry
Condensed Phase Simulations
Car Parrinello Molecular dynamics
Machine Learning
Specific Ion Effects
Energy Storage
Green Solvents
Online Access:http://rave.ohiolink.edu/etdc/view?acc_num=ucin1626356392775228
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spelling ndltd-OhioLink-oai-etd.ohiolink.edu-ucin16263563927752282021-10-06T05:10:48Z Quantum Simulations of Specific Ion Effects in Organic Solvents Eisenhart, Andrew Chemistry Condensed Phase Simulations Car Parrinello Molecular dynamics Machine Learning Specific Ion Effects Energy Storage Green Solvents 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. 2021-10-05 English text University of Cincinnati / OhioLINK http://rave.ohiolink.edu/etdc/view?acc_num=ucin1626356392775228 http://rave.ohiolink.edu/etdc/view?acc_num=ucin1626356392775228 restricted--full text unavailable until 2022-02-09 This thesis or dissertation is protected by copyright: all rights reserved. It may not be copied or redistributed beyond the terms of applicable copyright laws.
collection NDLTD
language English
sources NDLTD
topic Chemistry
Condensed Phase Simulations
Car Parrinello Molecular dynamics
Machine Learning
Specific Ion Effects
Energy Storage
Green Solvents
spellingShingle Chemistry
Condensed Phase Simulations
Car Parrinello Molecular dynamics
Machine Learning
Specific Ion Effects
Energy Storage
Green Solvents
Eisenhart, Andrew
Quantum Simulations of Specific Ion Effects in Organic Solvents
author Eisenhart, Andrew
author_facet Eisenhart, Andrew
author_sort Eisenhart, Andrew
title Quantum Simulations of Specific Ion Effects in Organic Solvents
title_short Quantum Simulations of Specific Ion Effects in Organic Solvents
title_full Quantum Simulations of Specific Ion Effects in Organic Solvents
title_fullStr Quantum Simulations of Specific Ion Effects in Organic Solvents
title_full_unstemmed Quantum Simulations of Specific Ion Effects in Organic Solvents
title_sort quantum simulations of specific ion effects in organic solvents
publisher University of Cincinnati / OhioLINK
publishDate 2021
url http://rave.ohiolink.edu/etdc/view?acc_num=ucin1626356392775228
work_keys_str_mv AT eisenhartandrew quantumsimulationsofspecificioneffectsinorganicsolvents
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