质子在水中传递机制的分子模拟

Study on the Mechanism of Proton Transport in Water by Molecular Simulation

质子在水中的传递机理是理解质子在充分湿润的质子交换膜中传递的基础。论文以Agmon[1]和Han[2]的研究成果为基础,对质子在水中传递过程中的电荷移动过程及其分布状态和对应的能量变化过程行进了分子模拟计算。模拟结果显示,在由H5O2+Wn构成的单元结构中出现的氢键断裂和形成过程是正电荷移动的过程;论文获得的正电荷分布及其中心移动值的大小和Agmon及Han的结果不同。论文研究成果对于理解PEM燃料电池中质子在质子交换膜中的传递机理具有重要意义。

Proton transprot in the proton exchange membrane is one of the key factors to control the transmission performance of PEM fuel cells.Study on proton transfer mechanism in water is helpful to understand proton transprot in the wet membrane of PEM fuel cells. Based on the results of Agmon and Han research, Molecular Simulation has been conducted to research the movement of charge center and the energy distribution on the proton transfer process in water. Simulation results show that the breakage and formation process of hydrogen bond is the movement process of positive charge center. The results of this paper is of great significance to understand the mechanism of proton transport in PEM fuel cells.