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oai:www.ideals.illinois.edu:2142/113235 2023-07-11 col_2142_14837 col_2142_5131 com_2142_14836 com_2142_234 com_2142_5130

Zhang, Yang Heuser, Brent J. Farag, Hossam Mostafa Abdelhamid Mostafa 2022-01-12T22:51:32Z 2022-01-12T22:51:32Z 2024-01-12T22:56:20Z 2020-12-14 2020-12 Energy storage is essential for maintaining power grid stability while integrating diverse sources of energy, e.g., nuclear, renewable, and others. Such diversity of sources is essential for energy security. The solution phase of electrolytes provides the medium for ionic charge transport between the electrodes of electrochemical systems used in energy storage. The chemically-specific equilibrium spatial distribution of ionic species in electrolytic solutions, and the chemical equilibrium that exists between dissociated and associated charged entities are the main challenging factors contributing to the lack of a universal description for electrolytes properties in terms of microscopic molecular properties, and we need a system (or class of systems)-specific collective descriptors through which we can understand and guide the design of liquid electrolytes with desirable properties. Understanding the physical and electrochemical rate processes occurring in the bulk of concentrated nonaqueous electrolytic solutions is a major step towards the control and design of electrochemical systems, e.g., nonaqueous redox flow batteries which are indispensable part of a sustainable power grid . Herein, a combination of computational molecular dynamics carried by myself, Hossam Farag, and conductance measurements and experimental SAXS provided by our collaborators (Dr. Ilya Shkrob, Dr. Tao Li, Dr. Susan Odom, and Lily Robertson), is used to probe the dynamics of nonaqueous electrolytic solutions as a varying function of the battery state of charge (SOC) and the electrolyte concentration. Two solutions were compared: one containing metal cation electrolyte prone to form rigid hetero-charge network, and the other containing phenothiazine organic catholyte preferring softer homo-radical stacking. For the latter, conductivity data show that a faster charge transport is present at high electrolyte concentrations. This difference in behavior becomes less pronounced as the concentration is lowered and absent in the dilute limit. Our findings indicate enhanced dynamics in terms of bulk ionic conductivity driven by a softer medium-range emergent homo-radical stacking structure as revealed by the MD simulations results. Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2022-12-01 The student, Hossam Farag, accepted the attached license on 2020-12-11 at 16:25. The student, Hossam Farag, submitted this Thesis for approval on 2020-12-11 at 16:36. This Thesis was approved for publication on 2020-12-14 at 08:42. DSpace SAF Submission Ingestion Package generated from Vireo submission #16124 on 2022-01-12 at 13:02:48 Made available in DSpace on 2022-01-12T22:51:32Z (GMT). No. of bitstreams: 5 FARAG-THESIS-2020.pdf: 10340919 bytes, checksum: cd904f438da4ac92223b5ba7c93a07ee (MD5) Appendix.tex: 17922 bytes, checksum: a6c4521b5a32ed3583d104808de02765 (MD5) thesis-ex.tex: 65954 bytes, checksum: cc5930bee2afc81ae9749ccb291f7781 (MD5) thesisbib.bib: 99274 bytes, checksum: 695a0d44fb3c74f2870be89dab316d32 (MD5) LICENSE.txt: 4209 bytes, checksum: 12cdd6ad64e36b6a96c72488965fe184 (MD5) Previous issue date: 2020-12-14 Embargo set by: Seth Robbins for item 121161 Lift date: 2024-01-12T22:51:46Z Reason: Author requested closed access (OA after 2yrs) in Vireo ETD system Embargo set by: Seth Robbins for item 121161 Lift date: 2024-01-12T22:53:32Z Reason: Author requested closed access (OA after 2yrs) in Vireo ETD system Embargo set by: Seth Robbins for item 121161 Lift date: 2024-01-12T22:54:14Z Reason: Author requested closed access (OA after 2yrs) in Vireo ETD system Embargo set by: Seth Robbins for item 121161 Lift date: 2024-01-12T22:55:09Z Reason: Author requested closed access (OA after 2yrs) in Vireo ETD system Embargo set by: Seth Robbins for item 121161 Lift date: 2024-01-12T22:56:20Z Reason: Author requested closed access (OA after 2yrs) in Vireo ETD system Author requested closed access (OA after 2yrs) in Vireo ETD system Limited application/pdf http://hdl.handle.net/2142/113235 en Copyright 2020 by Hossam Farag. All rights reserved. Nonaqueuous electrolytic solutions MD association solvation Molecular dynamics studies of the structure–dynamics relationship in concentrated nonaqueous electrolytic solutions text Thesis Nuclear, Plasma, & Rad Engr Nuclear, Plasma, Radiolgc Engr University of Illinois at Urbana-Champaign Thesis M.S.