Dissipative particle dynamics and molecular dynamics simulations on mesoscale structure and proton conduction in a SPEEK/PVDF-g-PSSA membrane

Abstract

The proton exchange membrane fuel cell (PEMFC) is an innovative technology for the realization of next-generation power sources, in which a polymer or blend membrane is used to separate the fuel from the oxidant and to transport protons. Although a variety of membranes have been synthesized and characterized by both experimental and molecular simulation methods in the past few decades, the underlying microscopic molecular mechanism is still unclear. In this article, a blend membrane composed of SPEEK and PVDF is investigated by dissipative particle dynamics (DPD) and molecular dynamics (MD) simulation methods. The results show that the blend of SPEEK and PVDF has preferable compatibility as the sulfonation degree is about 50%, and the compatibility is improved further by adding 10% PSSA grafting additive. For both 90/10 and 80/20 blending proportions, SPEEK and PVDF-g-PSSA mixed fairly well, and a proton exchange channel network is observed. What's more, as the PVDF-g-PSSA content increases from 5% to 20%, the hydrophilic clusters, which consist of sulfonate groups, water molecules and hydronium ions, are formed and aggregate inside the SPEEK membrane. In addition, the transport properties and proton conductivities of the blend membrane are also significantly improved by the increase of the content of PVDF-g-PSSA.