Abstract
The functionality of polymer electrolyte fuel cell membranes depends on the self-assembled structure of the graft polymer. To control self-assembly, nanoparticles (NPs) are often used as catalysts. Hence, we investigate the effect of hydrophilic (HI), hydrophobic (HO), and Janus nanoparticles (JNPs) for the self-assembly of graft polymers using dissipative particle dynamics (DPD) simulations. We found that the differences that appeared among the self-assembled structures of water depended on the concentration of PEFC. We also calculated the diffusion constant of water (D(H(2)O)) from the slopes of the time-averaged mean square displacement (MSD) curves. HI NPs had the largest effect in suppressing the diffusion of water because the HI NPs incorporated into the water particles. It was also seen that D(H(2)O) with various NPs gradually decreased as the number of NPs increased for three PEFC concentrations (70%, 80%, and 90%). Thus, a close correlation between the position and chemical composition of NPs in polymer electrolyte fuel cell (PEFC) membrane systems has been found. Moreover, the mean square radius of gyration 〈R (g)〉 and the mean square end-to-end distance 〈R〉 was calculated to analyse the self-assembled structures of PEFC. The 〈R (g)〉 and 〈R〉 increased as the concentration of PEFC was increased, with and without various NPs.