Investigating the permeability of atmospheric gases in polyisobutylene membranes via computer simulation

▸ We model atmospheric gas permeation in polyisobutylene (PIB) using MD simulation. ▸ Both traditional bulk simulation and novel 2-dimensional (membrane) cells are used. ▸ The low permeability of PIB compared to polybutadiene is reproduced in simulations. ▸ Reduced permeability stems from both lower diffusivity and solubility coefficients.