Effect of Structure and Hydration Level on Water Diffusion in Chitosan Membranes,Macromolecular Theory and Simulations

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Effect of Structure and Hydration Level on Water Diffusion in Chitosan Membranes
Macromolecular Theory and Simulations ( IF 1.8 ) Pub Date : 2021-02-25 , DOI: 10.1002/mats.202000064
Gloria Bazargan ₁ , Sean A. Fischer ₂ , Daniel Gunlycke ₂

Affiliation

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.

中文翻译：

结构和水化水平对壳聚糖膜中水扩散的影响

生物质子设备显示出用于药物/治疗的前景，因为它们能够将小分子和离子的受控流动输送到生物体。这些设备依赖于生物相容的导电聚合物膜来促进分子/离子传输。在此，从头分子动力学模拟用于探测壳聚糖基聚合物膜中水扩散的影响结构和水合水平。水的扩散系数在整体密度低且非共价相互作用弱的膜中最高。对这些结果的洞察可能有助于优化用于生物质子应用的聚合物膜的分子/离子传输特性。

更新日期：2021-02-25

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