聚合物电解质膜中质子输送过程的Monte Carlo模拟

MONTE CARLO SIMULATIONS ON PROTON TRANSPORT IN POLYMER ELECTROLYTE MEMBRANES

模拟了质子在质子交换膜中的输送过程。通过构造新模型,研究了质子数等因素对质子在质子交换膜中输送过程的影响。有实验资料表明质子在膜中的大多数输送是链段运动和质子跃迁双重作用的结果,利用模拟参数本文将输送的质子数表征为链段运动和质子跃迁两项和的形式。随着质子浓度的增加,质子输送数随之增加,达一定值后又随之下降。同时质子输送数随着链段长度、链数、总链段浓度等的增加而增加。而随着链段运动恢复时间的相对增加,质子的跃迁数略有下降。此外,随链容纳质子数的增加,可运动质子数随之增加,达一定值后渐达平衡值。这些结论与文献报道的实验结果基本相符。

Monte Carlo simulations on proton transport in polymer electrolyte membranes were studied. Proton transport is controlled by both segmental motion of the polymer chains and hoping of protons. Effects of proton number, doping degree and so on were discussed by means of a new model. With the increasing of proton concentration, number of proton transport increases at first and then decreases after a critical value. Number of proton transport also increases with increasing length of link segments, chain number, and total segmental concentration. With increasing rearrange time, number of proton hopping decreases a little. Additionally, with increasing available lodged proton concentration, number of proton transport approach an equilibrium value after increasing first. The results were fairly accorded with experimental results reported in literatures.