Proton transport plays a central role in many biological processes, such as cell signaling within the human body. One emerging technology that shows promise for medicinal and therapeutic purposes is bioprotonic devices. These devices control the flow of protons to biological systems and demonstrate the potential to mimic physiological functions. Because proton transport in a bioprotonic device is facilitated by a biocompatible proton-conducting polymer membrane, the design optimization of these membranes is essential for the advancement of bioprotonics. One candidate polymer for membranes within bioprotonic devices is chitosan, a de-acetylated derivative of chitin. In this work, the effects of structure and hydration level on the diffusion of protons and other ionic species in chitosan-based polymer membranes are explored through <i>ab initio </i>molecular dynamics simulations. Key non-covalent interactions are revealed, and design considerations for polymer membranes within bioprotonic devices are discussed.

Fine-tuning bioprotonics: Effect of structure and hydration level on ionic diffusion in chitosan-based polymer membranes

ACS Fall 2020 Virtual Meeting

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