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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| Main Authors: | , , , , , |
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| Format: | Article |
| Published: |
American Chemical Society
2020
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| Subjects: | |
| Online Access: | http://eprints.utm.my/id/eprint/90354/ http://dx.doi.org/10.1021/acs.iecr.0c02827 |
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