The combination of the two proposed tools can be used for a qualitative and rapid screening of material models and for an estimation of the trend in their diffusivity selectivity. A second tool, the Connolly probe sensing of space, gives more details on the complexity of voids. Comparison of the minor axis of the obtained ellipses with the diameters of the gases yields a qualitative estimation of non-accessible paths in the geometrical arrangement of polymeric chains. Based on a picture of the void shape and width, automatic image recognition tests the dimensions of the void elements, reducing them to ellipses. We propose a simplified method to determine the void size distribution via an automatic image recognition tool, along with a consolidated Connolly probe sensing of space, without the need of demanding computational procedures. This work presents a study on the correlation of the structural features of different membrane materials, analyzed by means of molecular dynamics simulation, and their gas diffusivity/selectivity. In the last decades, molecular modeling studies have become an extremely powerful tool to understand and anticipate the gas transport properties of polymeric membranes. Membrane separation processes have been identified among the most promising technologies for CO 2 capture, and these require the development of highly efficient membrane materials which, in turn, requires detailed understanding of their operation mechanism. Global warming by greenhouse gas emissions is one of the main threats of our modern society, and efficient CO 2 capture processes are needed to solve this problem.

Imail mssm edu