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Effect of Structure and Hydration Level on Water Diffusion in Chitosan Membranes
Author(s) -
Bazargan Gloria,
Fischer Sean A.,
Gunlycke Daniel
Publication year - 2021
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.202000064
Subject(s) - membrane , diffusion , ionic bonding , polymer , chitosan , molecular dynamics , chemistry , molecule , chemical physics , covalent bond , chemical engineering , ion , materials science , polymer chemistry , computational chemistry , organic chemistry , thermodynamics , biochemistry , physics , engineering
Bioprotonic devices show promise for medicinal/therapeutic treatments because of their ability to deliver a controlled flow of small molecules and ions to living organisms. These devices rely on biocompatible, conductive polymer membranes to facilitate molecular/ionic transport. Herein, ab initio molecular dynamics simulations are used to probe the effects structure and hydration level on water diffusion in chitosan‐based polymer membranes. The diffusion coefficient of water is shown to be highest in membranes with low overall densities and weak non‐covalent interactions. Insight from these results may aid in optimizing the molecular/ionic transport properties of polymer membranes for bioprotonic applications.