In Silico Determination of Gas Permeabilities by Non-Equilibrium Molecular Dynamics: CO2 and He through PIM-1.

摘要: We study the permeation dynamics of helium and carbon dioxide through an atomistically detailed model a polymer intrinsic microporosity, PIM-1, via non-equilibrium molecular (NEMD) simulations. This work presents first explicit modeling gas high free-volume sample, it demonstrates how permeability solubility can be obtained coherently from single simulation. Solubilities in particular to very degree confidence within experimental inaccuracies. Furthermore, simulations make possible obtain specific information on diffusion penetrant molecules yield maps occupancy, which are akin digital tomographic scan network. In addition determining directly NEMD simulations, results shed light mechanism gases, suggesting that relative openness microporous topology promotes anomalous entails deviation pore hopping usually observed polymers.