MD Analysis on Tensile Deformation Behavior of PEM with the Consideration of Wall Constraint and Volume Change

Abstract

To clarify the effect of boundary condition and molar weight of molecular chains on mechanical behavior of Nafion membrane, we at first employ molecular dynamics (MD) method to constitute the computational models. And then, a series of MD simulations are performed. It is found that the computational result of the models employing LJ flat wall boundary condition gives a good agreement with the experimental result. With regard to the effect of molar weight, it is found that molar weight has a great influence on yield stress.