MD Analysis of Effect of Relative Humidity on Molecular Chain’s Network Structure of PEM

Abstract

To clarify the effect of relative humidity on molecular chain’s network structure, we at first employ Molecular Dynamics (MD) method to constitute the computational model for Nafion membrane, in which the water channel is artificially reproduced with an aggregation of water molecules. And then, relaxation calculation is performed and a relatively stable microstructure of Nafion membrane is derived. It is found that the regions of relatively low density of molecular chain’s network appear interchangeably together with those of relatively high density of water molecules.