Enhanced Chemical Stability of Tetramethylammonium Head Groups via Deep Eutectic Solvent: A Computational Study
Karibayev M. Myrzakhmetov B. Wang Y. Mentbayeva A.
October 2024Multidisciplinary Digital Publishing Institute (MDPI)
Molecules
2024#29Issue 20
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 ((Formula presented.), (Formula presented.), (Formula presented.), and (Formula presented.)) for key degradation mechanisms, ylide formation (YF) and nucleophilic substitution ((Formula presented.)), 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 (Formula presented.) 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 (Formula presented.) 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.
anion exchange membranes , chemical stability , deep eutectic solvent , density functional theory , molecular dynamics , nucleophilic substitution , tetramethylammonium head groups , ylide formation
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Department of Chemical & Materials Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Astana, 010000, Kazakhstan
Center for Energy and Advanced Materials Science, National Laboratory Astana, Nazarbayev University, Astana, 010000, Kazakhstan
Department of Chemical & Materials Engineering
Center for Energy and Advanced Materials Science
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