Molecular Dynamics Simulations Study of Poly(p-phenylene oxide) Based Polymer Membrane for Alkaline Fuel Cells
Hongchao Pan, Justin Hooper, Dmitry Bedrov
ABSTRACT: To study thermophysical, structural, and transport properties of anion-conductive polymer membrane utilized in alkaline fuel cell applications, atomistic molecular dynamics (MD) simulations employing a polarizable force field have been conducted. The force field was parameterized to fit data from ab initio calculations for binding and conformational energies and optimal geometries. A series of systems comprised of p-phenylene oxide dimers and oligomers with tri-methyl ammonium side groups have been simulated in aqueous solutions with hydroxide anion at variety of solution composition (anion-water molar ratios of 1:10, 1:17, and 1:500). Detailed analysis of polymer conformational distributions and dynamics, spatial distribution of water and anions and their dynamics in the polymer matrix were correlated with the underlying heterogeneous structure of membrane. The influence of the length of the alkyl tethers attached to the ammonium-based cation side groups have been also investigated.
See more of this Group/Topical: Computational Molecular Science and Engineering Forum