ArticleMolecules (Basel, Switzerland)2024
Atomistic Modeling of Quaternized Chitosan Head Groups: Insights into Chemical Stability and Ion Transport for Anion Exchange Membrane Applications.
Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Quaternary Ammonium-Functionalized Chitosan as a Next-Generation Antifungal Platform: Chemistry, Mechanisms, and Therapeutic Applications.Marine drugs · 2026Review
- Atomistic Insights into the Molecular Interactions of Rod and Cluster Shaped CdS for Photocatalytic Water Splitting.Molecules (Basel, Switzerland) · 2025Article
- Enhanced Chemical Stability of Tetramethylammonium Head Groups via Deep Eutectic Solvent: A Computational Study.Molecules (Basel, Switzerland) · 2024Article
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5 authors.
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Abstract
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 (OH-) through mean square displacement (MSD) versus time curves. The diffusion coefficients of OH- 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 OH- ions.
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