A molecular simulation study on gas diffusion in a dense poly(ether–ether–ketone) membrane (original) (raw)

Results of molecular dynamics (MD) simulations on transport and solubility of small molecules in amorphous cardo poly-ether-etherketone membranes are discussed. Atomistic simulation techniques have proven to be a useful tool for the understanding of structure-property relationships of materials. Although MD are still not an ideal tool for the quantitative prediction of gas permeation properties, this methodology can be used for a detailed description of the complex morphologies and transport mechanisms associated with rigid glassy structures.