Modeling of gas permeation through mixed-matrix membranes using novel computer application MOT

The following article proposes a modern computer application MOT (Membrane Optimization Tool) for modeling of gas transport processes through mixed-matrix membranes (MMMs). The current version of the application is based on the Maxwell model, which can be successfully used to model gas transport through the simplest types of hybrid membranes without any defects. The application has been verified on the example of four types of hybrid membranes, consisting of various types of polymer matrix, such as: poly (vinyl acetate), 2, 2'-BAPB + BPADA, Ultem, hyperbranched polyimide (ODPA-MTA) and zeolite 4A. The average absolute relative error (AARE) and root-mean-square error (RMSE) were calculated in order to compare the theoretical MOT-predicted results with the experimental results. It was found that the AARE ranges from 29% to 36%, while the RMSE is in the range of 10% to 29%. The article presents also the comparison of MOT-predicted data obtained with Maxwell and Bruggeman models. To obtain more accurate reproduction of experimental results, further versions of the proposed application will be extended with next-generation permeation models (Lewis-Nielsen, Pal, modified Maxwell or Felske models), allowing for the description of transport in more complex systems with the possibility of taking into account possible defects.