Simultaneous Effects of Agglomeration and Interfacial Defects on Gas Transport Properties in Nanocomposites: A Novel Modeling Approach Publisher



Sarrami P¹ ; Movahedi M¹ Show Affiliations
Source: Computational Materials Science Published:2022

Abstract

In this study, a novel modeling approach for gas permeability prediction has been proposed. For the first time, simultaneous effects of particle agglomeration and interfacial layer have been considered directly in the model formula. The results show that the model fits well with the experimental data due to considering both particle agglomeration and interfacial shell layer. For instance, average absolute relative error (AARE) has been decreased from 51% to 0.73% for O2 permeability through polyethersulfone (PES)/Zeolite 4A mixed matrix membrane (MMM). Also, the precision of the proposed model is nearly more than 95% for all the studied cases showing the great potential of this model in the prediction of MMMs permeability. The output of this study will help chemical engineers to fabricate MMMs with optimal permeability and selectivity and to get a better insight into particle–particle and particle-polymer interactions. © 2022 Elsevier B.V.