{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Karibayev M"],"funding":["Ministry of Science and Higher Education of the Republic of Kazakhstan"],"pagination":["3175"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11243541"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["29(13)"],"pubmed_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."],"journal":["Molecules (Basel, Switzerland)"],"pubmed_title":["Atomistic Modeling of Quaternized Chitosan Head Groups: Insights into Chemical Stability and Ion Transport for Anion Exchange Membrane Applications."],"pmcid":["PMC11243541"],"funding_grant_id":["AP14869880"],"pubmed_authors":["Bekeshov D","Karibayev M","Myrzakhmetov B","Wang Y","Mentbayeva A"],"additional_accession":[]},"is_claimable":false,"name":"Atomistic Modeling of Quaternized Chitosan Head Groups: Insights into Chemical Stability and Ion Transport for Anion Exchange Membrane Applications.","description":"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.","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Jul","modification":"2025-04-19T14:39:45.354Z","creation":"2025-04-19T14:39:45.354Z"},"accession":"S-EPMC11243541","cross_references":{"pubmed":["38999128"],"doi":["10.3390/molecules29133175"]}}