ArticleJournal of molecular modeling2017
Effect of pristine and functionalized single- and multi-walled carbon nanotubes on CO
Article in Journal of molecular modeling, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- A theoretical probe into the separation of COScientific reports · 2023Article
- Symbiosis-inspired de novo synthesis of ultrahigh MOF growth mixed matrix membranes for sustainable carbon capture.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
- A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation.Polymers · 2021Article
- Investigation of nanoparticle-polymer interaction in bio-based nanosilica-filled PLA/NR nanocomposites: molecular dynamics simulation.Journal of molecular modeling · 2020Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulations were conducted to investigate the transport properties of carbon dioxide, methane, nitrogen, and oxygen through pure and mixed matrix membranes (MMMs) based on polymers of intrinsic microporosity (PIM-1). For this purpose, first, 0.5 to 3 wt% of pristine single-walled carbon nanotube (p-SWCNT) and multi-walled carbon nanotube (p-MWCNT) were embedded into the pure PIM-1, and then for better dispersion of CNT particles into the polymer matrix and to improve the performance of the resulting MMMs, polyethylene glycol (PEG) functionalized SWCNT and MWCNT (f-SWCNT and f-MWCNT, respectively) were loaded. The characterization of the obtained MMMs was carried out by using density, glass transition temperature, X-ray pattern, and fractional free volume calculations. Comparing the obtained results with the available reported experimental data, indicate the authenticity of the applied simulation approach. The simulation results exhibit that the pristine and PEG-functionalized CNT particles improve the transport properties such as diffusivity, solubility, and permeability of the PIM-1 membranes, without sacrificing their selectivity. Also, the MMMs incorporated with 2 wt% of the functionalized CNT particles indicate better performance for the CO
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Registered trials
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