质子交换膜中质子输送过程模拟的研究进展

质子的扩散系数、电导率等质子在质子交换膜中的输送参数可以用实验的方法来表征,这些实验技术大多仍停留在用宏观的参数来反映其微观的性能上.运用计算机模拟技术可直接在分子规模描述其输送过程.主要综述了几种质子在质子交换膜中输送过程的模拟方法,讨论了这几种模型在模拟质子输送过程中的一些假设及求解质子输送情况时的大概思路.

Advance in Simulations on Proton Transport in Proton Exchange Membranes

Proton transport parameters,such as proton conductivity and diffusion coefficient etc.,in Proton Exchange Membranes(PEMs),can be measured by experimental methods. However,most of these methods can only use macroscopic parameters to reflect microscopic properties of proton transport in PEMs. It is possible to use computer simulation to describe proton transport in PEMs at molecular scale. In this article, advance in simulations on proton transport in PEMs is reviewed and the basic methods of simulations are discussed with the main characters stated.