||The poly aromatic ether polymer of multi-benzene ring is a high steric hindrance structure. By matching different functional groups, they can offer more position that sulfonated acid group grafted, and owning a high Ion Exchange Capacity (IEC). After designing the rigid structure of polymer main chain, the polymer will be good thermal stability and mechanical properties. Over the past year, these materials have been the subject of many research studies on Proton exchange membrane fuel cell (PEMFC).Molecular dynamic simulations (MD) is a computer simulation of physical movements of atoms and molecules. MD has now been widely used in materials, biochemical and pharmaceutical research.|
In this study, we adopt the structure of a high degree of nine benzenoid bisphenol with steric hindrance as the main body, with two different bisfluoro monomers for the materials of simulated (SP、JSP). We prepare two kinds of solvent system for simulation, which are DMAC and H2O, to observe the microphase separation and distribution of atoms, and further compare the proton conductivity of two materials. The result shows that the cluster of SP is more pronounced than JSP on DMAC system. We find the intermolecular of SP is so commodious than JSP that there are more water aggregate nearby sulfonated acid group. In H2O system, even though the sulfonated acid group of SP is less than JSP in cutoff radius, there are more water around sulfonated acid group for steric hindrance structure and let hydronium ions transport between sulfonated acid group and water. The intermolecular space of JSP is narrow for coplanar structure, so there is less water around sulfonated acid group. For these reasons, we inferred the proton conductivity of SP is better than JSP, and the tendency conformed to the experiment data.