Towards the molecular design of concentrated polymer electrolytes: nanoscale ion network
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Computation plays diverse roles in accelerating the development of energy materials, from providing a fundamental understanding of molecular processes to predicting their performance spanning a vast chemical space.
In this talk, I will present a collaboration work to develop two polymer-based electrolytes of an unconventional design, either functionalized with an ionic liquid side chain (D. Rawlings et al. Chem. Mater. 33, 6464 (2021)) or decorated with a Lewis-acidic boron moiety. Computation suggests a unique ion-transport mechanism in newly developed solid polymer electrolytes, focusing on how the formation of an ion network, i.e., percolation of the ion solvation sites, is relevant to the effective ion transport at high salt concentrations.
Further, to explore the possibility of a so-called salt-concentrating strategy, I will discuss the necessity of a systematic study to build the structure-dynamics-function relationships for a nanoscale ion-solvation network.