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

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...

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Bibliographic Details
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
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Online Access:http://eprints.utm.my/id/eprint/90354/
http://dx.doi.org/10.1021/acs.iecr.0c02827
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Institution: Universiti Teknologi Malaysia