Theoretical model of ion flow dynamics on nano-interfaces

本研究以界面或表面的离子流动力学为研究对象，建立了基于原子尺度现象的介观理论模型。建立了聚合物电解质燃料电池中质子动力学模型。理论模型描述了作为电流密度的函数的电压损失。通过理论模型和分子动力学模拟研究了锂离子在极性溶剂中的行为。溶剂化结构对流动性和扩散性有影响。研究了固体表面与带电DNA分子的相互作用。利用反应扩散模型，阐明了DNA网络的形成机理。

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.