Molecular simulation and computational modeling of gas separation through polycarbonate/p-Nitroaniline/zeolite 4A mixed matrix membranes

• Main Authors: Harami, Hossein Riasat, Dashti, Amir, Pirsalami, Pooria Ghahramani, Bhatia, Suresh K., Ismail, A. F., Goh, P. S.
• Format: Article
• Published: American Chemical Society 2020
• Subjects: TP Chemical technology
• Online Access: http://eprints.utm.my/id/eprint/90354/; http://dx.doi.org/10.1021/acs.iecr.0c02827

We develop novel methods to estimate the gas permeation within the mixed matrix membranes (MMMs) fabricated by polycarbonate (PC), p-nitroaniline (pNA), and zeolite 4A. To this end, molecular simulation including molecular dynamics and grand ganonical Monte Carlo methods were utilized to determine t...