Version 1
: Received: 17 September 2024 / Approved: 17 September 2024 / Online: 18 September 2024 (08:24:16 CEST)
How to cite:
Karibayev, M.; Myrzakhmetov, B.; Wang, Y.; Mentbayeva, A. Enhanced Chemical Stability of Tetramethylammonium Head Groups via Deep Eutectic Solvent: A Computational Study. Preprints2024, 2024091340. https://doi.org/10.20944/preprints202409.1340.v1
Karibayev, M.; Myrzakhmetov, B.; Wang, Y.; Mentbayeva, A. Enhanced Chemical Stability of Tetramethylammonium Head Groups via Deep Eutectic Solvent: A Computational Study. Preprints 2024, 2024091340. https://doi.org/10.20944/preprints202409.1340.v1
Karibayev, M.; Myrzakhmetov, B.; Wang, Y.; Mentbayeva, A. Enhanced Chemical Stability of Tetramethylammonium Head Groups via Deep Eutectic Solvent: A Computational Study. Preprints2024, 2024091340. https://doi.org/10.20944/preprints202409.1340.v1
APA Style
Karibayev, M., Myrzakhmetov, B., Wang, Y., & Mentbayeva, A. (2024). Enhanced Chemical Stability of Tetramethylammonium Head Groups via Deep Eutectic Solvent: A Computational Study. Preprints. https://doi.org/10.20944/preprints202409.1340.v1
Chicago/Turabian Style
Karibayev, M., Yanwei Wang and Almagul Mentbayeva. 2024 "Enhanced Chemical Stability of Tetramethylammonium Head Groups via Deep Eutectic Solvent: A Computational Study" Preprints. https://doi.org/10.20944/preprints202409.1340.v1
Abstract
The chemical stability of tetramethylammonium (TMA) head groups, both with and without the presence of a choline chloride and ethylene glycol-based deep eutectic solvent (DES), was studied using Density Functional Theory (DFT) calculations and ab initio Molecular Dynamics (MD) simulations. DFT calculations of transition state energetics (ΔEreaction, ΔGreaction, ΔEactivation, and ΔGactivation) for key degradation mechanisms, ylide formation (YF) and nucleophilic substitution (SN2), suggested that the presence of DES enhances the stability of the TMA head groups compared to systems without DES. Ab initio MD simulations across hydration levels (HLs) 1 to 5 indicated that without DES, YF dominates at lower HLs, while SN2 does not occur. In contrast, both mechanisms are suppressed in the presence of DES. Temperature also plays a role: without DES, YF dominates at 298 K, while SN2 becomes prominent at 320 K and 350 K. With DES, both degradation mechanisms are inhibited. These findings suggest DES could improve the chemical stability of TMA head groups in anion exchange membranes.
Keywords
Tetramethylammonium Head Groups; Deep Eutectic Solvent; Anion Exchange Membranes; Chemical Stability; Density Functional Theory; Molecular Dynamics; Ylide Formation; Nucleophilic Substitution
Subject
Chemistry and Materials Science, Physical Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
