Diffusion of gases in peeks membranes: molecular dynamics simulations

Results of molecular dynamics (MD) simulations on transport process of
small molecules in amorphous cardo poly-etherether- ketone membranes,
namely PEEK-WC, sulfonated PEEK-WC and nitrated PEEK-WC are discussed.
Atomistic simulations techniques have proven to be a useful tool for the
understanding of structure–property relationships of materials and in
particular MD can be used for a detailed descriptions of the complex
morphologies and transport mechanisms associated with rigid glassy
structures. The diffusion process results from jumps of penetrant
molecules between adjacent holes in the polymer matrix. The occurring jump
mechanism is characterised and visualised. Constants of diffusion and
solubility coefficients have been calculated by the transition state Gusev–
Suter Monte Carlo (MC) method.