biostudies-literatureKaribayev MMinistry of Science and Higher Education of the Republic of Kazakhstan3175https://www.ebi.ac.uk/biostudies/studies/S-EPMC11243541biostudies-literatureUnknown29(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 (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.Molecules (Basel, Switzerland)Atomistic Modeling of Quaternized Chitosan Head Groups: Insights into Chemical Stability and Ion Transport for Anion Exchange Membrane Applications.PMC11243541AP14869880Bekeshov DKaribayev MMyrzakhmetov BWang YMentbayeva AfalseAtomistic Modeling of Quaternized Chitosan Head Groups: Insights into Chemical Stability and Ion Transport for Anion Exchange Membrane Applications.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.2024-01-01T00:00:00Z2024 Jul2025-04-19T14:39:45.354Z2025-04-19T14:39:45.354ZS-EPMC112435413899912810.3390/molecules29133175