Multiscale Modeling of Polymer Electrolyte Membrane for Fuel Cell

In this study, we present a multiscale modeling of nanophase-segregation of the nanophase-segregated structures and transport properties of polymer electrolyte membranes for fuel cell. Molecular interactions between entities in full-atomistic molecular dynamics (MD) simulations are described by force field that is developed using quantum mechanical density functional theory (DFT).

The equilibrium structures are obtained from MD simulations, providing detailed information of local structures through pair correlation functions. The extents of nanophase-segregation in this full-atomistic structures are evaluated from the structure factor analysis. To scale up the simulations from full-atomistic modeling to meso-scale coarse-grained modeling, we employ Chi parameter as a coarse-grained energy parameter, which is used for coarse-grained simulations such as MesoDyn and dissipative particle dynamics (DPD) simulation. Using such multiscale modeling approach, we investigate various polymeric materials including Nafion, dendrion, PEEK, and so on.