Transport coefficients of gel electrolytes: A molecular dynamics simulation study

K Kiyohara and M Tamura, JOURNAL OF CHEMICAL PHYSICS, 156, 084905 (2022).

DOI: 10.1063/5.0081118

The responses of gel electrolytes to stimuli make them useful in applications such as sensors and actuators. However, few studies have explored their transport properties from a molecular viewpoint. We studied the transport coefficients of gel electrolytes based on perfluorinated sulfonic acid using molecular dynamics simulations. The transport coefficients for electric and pressure fields, namely, the ionic conductivity, Darcy permeability, and cross coupling constant, were calculated based on Kubo's linear response theory from the corresponding velocity correlation functions and mean square displacements. The effects of the water content of the gel electrolyte and those of the monovalent cationic species were also analyzed. The calculated transport coefficients qualitatively agree with the reported experimental results. The role of the cross coupling constants in determining the functional efficiency of gel electrolytes as pressure sensors or electro active actuators is discussed. Published under an exclusive license by AIP Publishing.

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