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

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:	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
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spelling	my.utm.903542021-04-30T14:31:05Z http://eprints.utm.my/id/eprint/90354/ Molecular simulation and computational modeling of gas separation through polycarbonate/p-Nitroaniline/zeolite 4A mixed matrix membranes Harami, Hossein Riasat Dashti, Amir Pirsalami, Pooria Ghahramani Bhatia, Suresh K. Ismail, A. F. Goh, P. S. TP Chemical technology 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 the diffusivity and solubility coefficients of H2, CH4, CO2, O2, and N2 gas molecules within the PC/pNA/zeolite 4A membranes. Coupled with other analysis such as X-ray diffraction, fractional free volume, and radial distribution function, structural and separation features like glass-transition temperature, mean square displacement, density, and adsorption isotherms define the solution-diffusion separation mechanism. Two state-of-the-art and accurate artificial intelligence (AI) models, viz ant colony optimization-adaptive neuro-fuzzy inference system (ACO-ANFIS) and genetic programming (GP) are developed to estimate the permeability of mentioned gas molecules within the MMMs. The R2 value for ACO-ANFIS and GP was obtained as 0.97 and 0.96, respectively. The mean squared error value for ACO-ANFIS and GP was obtained as 0.41 and 0.51, respectively. Although the accuracy of ACO-ANFIS is higher, both models can be regarded as efficient models. The findings of the study demonstrate that the AI models are accurate. In addition, the effects of various key parameters like zeolite and pNA loading and kinetic diameter of gases are investigated. Also, it was concluded that the simple PC membrane indicated the best performance compared to other prepared MMMs. American Chemical Society 2020-09 Article PeerReviewed Harami, Hossein Riasat and Dashti, Amir and Pirsalami, Pooria Ghahramani and Bhatia, Suresh K. and Ismail, A. F. and Goh, P. S. (2020) Molecular simulation and computational modeling of gas separation through polycarbonate/p-Nitroaniline/zeolite 4A mixed matrix membranes. Industrial and Engineering Chemistry Research, 59 (38). pp. 16772-16785. ISSN 0888-5885 http://dx.doi.org/10.1021/acs.iecr.0c02827
institution	Universiti Teknologi Malaysia
building	UTM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Teknologi Malaysia
content_source	UTM Institutional Repository
url_provider	http://eprints.utm.my/
topic	TP Chemical technology
spellingShingle	TP Chemical technology Harami, Hossein Riasat Dashti, Amir Pirsalami, Pooria Ghahramani Bhatia, Suresh K. Ismail, A. F. Goh, P. S. Molecular simulation and computational modeling of gas separation through polycarbonate/p-Nitroaniline/zeolite 4A mixed matrix membranes
description	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 the diffusivity and solubility coefficients of H2, CH4, CO2, O2, and N2 gas molecules within the PC/pNA/zeolite 4A membranes. Coupled with other analysis such as X-ray diffraction, fractional free volume, and radial distribution function, structural and separation features like glass-transition temperature, mean square displacement, density, and adsorption isotherms define the solution-diffusion separation mechanism. Two state-of-the-art and accurate artificial intelligence (AI) models, viz ant colony optimization-adaptive neuro-fuzzy inference system (ACO-ANFIS) and genetic programming (GP) are developed to estimate the permeability of mentioned gas molecules within the MMMs. The R2 value for ACO-ANFIS and GP was obtained as 0.97 and 0.96, respectively. The mean squared error value for ACO-ANFIS and GP was obtained as 0.41 and 0.51, respectively. Although the accuracy of ACO-ANFIS is higher, both models can be regarded as efficient models. The findings of the study demonstrate that the AI models are accurate. In addition, the effects of various key parameters like zeolite and pNA loading and kinetic diameter of gases are investigated. Also, it was concluded that the simple PC membrane indicated the best performance compared to other prepared MMMs.
format	Article
author	Harami, Hossein Riasat Dashti, Amir Pirsalami, Pooria Ghahramani Bhatia, Suresh K. Ismail, A. F. Goh, P. S.
author_facet	Harami, Hossein Riasat Dashti, Amir Pirsalami, Pooria Ghahramani Bhatia, Suresh K. Ismail, A. F. Goh, P. S.
author_sort	Harami, Hossein Riasat
title	Molecular simulation and computational modeling of gas separation through polycarbonate/p-Nitroaniline/zeolite 4A mixed matrix membranes
title_short	Molecular simulation and computational modeling of gas separation through polycarbonate/p-Nitroaniline/zeolite 4A mixed matrix membranes
title_full	Molecular simulation and computational modeling of gas separation through polycarbonate/p-Nitroaniline/zeolite 4A mixed matrix membranes
title_fullStr	Molecular simulation and computational modeling of gas separation through polycarbonate/p-Nitroaniline/zeolite 4A mixed matrix membranes
title_full_unstemmed	Molecular simulation and computational modeling of gas separation through polycarbonate/p-Nitroaniline/zeolite 4A mixed matrix membranes
title_sort	molecular simulation and computational modeling of gas separation through polycarbonate/p-nitroaniline/zeolite 4a mixed matrix membranes
publisher	American Chemical Society
publishDate	2020
url	http://eprints.utm.my/id/eprint/90354/ http://dx.doi.org/10.1021/acs.iecr.0c02827
_version_	1698696923823734784
score	13.211869

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

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