Theoretical model of ion flow dynamics on nano-interfaces

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In this study, ion flow dynamics via interfaces or surfaces were featured and some mesoscale theoretical models based on atomic scale phenomena were constructed. Proton dynamics in polymer electrolyte fuel cells were modeled. The theoretical model describes the electric voltage losses as a function of current density. The behavior of lithium ions in polar solvents was investigated by a theoretical model and molecular dynamics simulations. It was clarified that solvation structures affected the fluidity and the diffusivity. Interactions between solid surfaces and charged DNA molecules were investigated. Using a reaction-diffusion model, the formation mechanism of DNA networks is clarified.