Modeling ion mobility in solid-state polymer electrolytes

• Main Author: Chen, Songela Wenqian.
• Other Authors: Adam P. Willard.
• Format: Others
• Language: English
• Published: Massachusetts Institute of Technology 2019
• Subjects: Chemistry.
• Online Access: https://hdl.handle.net/1721.1/122534

Thesis: S.B., Massachusetts Institute of Technology, Department of Chemistry, 2019 === Cataloged from PDF version of thesis. === Includes bibliographical references (pages 31-32). === We introduce a course-grained model of ion diffusion in a solid-state polymer electrolyte. Among many tunable parameters, we investigate the effect of ion concentration, ion-polymer attraction, and polymer disorder on cation diffusion. For the conditions tested, we find that ion concentration has little effect on diffusion. Polymer disorder creates local variation in behavior, which we call "trapping" (low diffusion) and "free diffusing" (high diffusion) regions. Changing ion-polymer attraction modulates the relative importance of trapping and free diffusing behavior. Using this model, we can continue to investigate how a number of factors affect cation diffusion both mechanistically and numerically, with the end goal of enabling rapid computational material design. === by Songela Wenqian Chen. === S.B. === S.B. Massachusetts Institute of Technology, Department of Chemistry