Atomistic Modeling of Quaternized Chitosan Head Groups: Insights into Chemical Stability and Ion Transport for Anion Exchange Membrane Applications
Karibayev M. Myrzakhmetov B. Bekeshov D. Wang Y. Mentbayeva A.
July 2024Multidisciplinary Digital Publishing Institute (MDPI)
Molecules
2024#29Issue 13
The chemical stability and ion transport properties of quaternized chitosan (QCS)-based anion exchange membranes (AEMs) were explored using Density Functional Theory (DFT) calculations and all-atom molecular dynamics (MD) simulations. DFT calculations of LUMO energies, reaction energies, and activation energies revealed an increasing stability trend among the head groups: propyl trimethyl ammonium chitosan (C) < oxy propyl trimethyl ammonium chitosan (B) < 2-hydroxy propyl trimethyl ammonium chitosan (A) at hydration levels (HLs) of 0 and 3. Subsequently, all-atom MD simulations evaluated the diffusion of hydroxide ions ((Formula presented.)) through mean square displacement (MSD) versus time curves. The diffusion coefficients of (Formula presented.) ions for the three types of QCS (A, B, and C) were observed to increase monotonically with HLs ranging from 3 to 15 and temperatures from 298 K to 350 K. Across different HLs and temperatures, the three QCS variants exhibited comparable diffusion coefficients, underlining their effectiveness in vehicular transport of (Formula presented.) ions.
anion exchange membrane , chemical stability , density functional theory , hydroxide ion transport , molecular dynamics , quaternized chitosan
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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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