Molecular simulation and optimization on the microporous structure in carbon molecular sieve membrane for CO2/CH4 separation

Liu, He; Pan, Yanqiu; Wang, Tonghua; Yu, Liandong

doi:10.1016/j.cplett.2019.136910

Cited by 9 publications

(2 citation statements)

References 33 publications

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“…Figure 7 a illustrates the long-term thermal stability of the membrane with negligible structural degradation when exposed to a feed gas temperature range of 30 °C to 150 °C for a duration of 400 h. The high H 2 flux was attributed to the thin activation layer of preferentially intergrown crystals along the [002] direction with low defects and a reduced number of pinholes [ 21 , 22 , 23 ]. These oriented continuous nanosheet membranes thus showed significantly improved H 2 /CO 2 selectivity as compared to microporous molecular sieve membranes [ 50 , 51 , 52 , 53 , 54 , 55 , 56 , 57 ]. Petit et al synthesized different MOF/GO nanocomposites (MIL−100 (Fe)/GO, MOF−5/GO, and HKUST−1/GO) for the adsorption of toxic gases, such as NH 3 , H 2 S, and NO 2 .…”

Section: Applications Of Mof/go Compositesmentioning

confidence: 99%

The Growth of Metal–Organic Frameworks in the Presence of Graphene Oxide: A Mini Review

et al. 2022

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Integrated metal–organic frameworks (MOFs) with graphene oxide (GO) have aroused huge interest in recent years due to their unique properties and excellent performance compared to MOFs or GO alone. While a lot of attention has been focused on the synthesis methodologies and the performance analysis of the composite materials in recent years, the fundamental formation/crystallization mechanism(s) is (are) still not fully understood. Ascribed to the distinctive structural and functional properties of GO, the nucleation and crystallization process of MOFs could be altered/promoted, forming MOF/GO composite materials with different nanostructures. Furthermore, the MOF’s parental structure could also influence how the GO and MOF bond together. Thus, this short review attempted to provide critical and indepth discussions of recent research results with a particular focus on the factors that influence the directional growth of parent MOFs in the presence of graphene oxide. Due to the unique structure and enhanced properties, the derived MOF/GO composites have a wide range of applications including gas separation, electrochemistry, and photocatalysis. We hope this review will be of interest to researchers working on MOF design, crystal structure control (e.g., orientation), and composite materials development.

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Section: Applications Of Mof/go Compositesmentioning

confidence: 99%

The Growth of Metal–Organic Frameworks in the Presence of Graphene Oxide: A Mini Review

et al. 2022

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“…Exploring the influence of factors, such as the microstructural characteristics and gas properties, on the gas separation performance, or the so-called permselectivity, would be helpful to the adjustment of the microstructure and the optimization to the membrane preparation. However, gas permeability of CMS membrane is hard to correlate functionally with the plural factors which are not directly interrelated [9][10][11]. The machine learning technique, which is the core of artificial intelligence, makes it possible to realize the correlation [12,13].…”

Section: Introductionmentioning

confidence: 99%

Analysis of Influencing Factors on the Gas Separation Performance of Carbon Molecular Sieve Membrane Using Machine Learning Technique

et al. 2022

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Gas separation performance of the carbon molecular sieve (CMS) membrane is influenced by multiple factors including the microstructural characteristics of carbon and gas properties. In this work, the support vector regression (SVR) method as a machine learning technique was applied to the correlation between the gas separation performance, the multiple membrane structure, and gas characteristic factors of the self-manufactured CMS membrane. A simple quantitative index based on the Robeson’s upper bound line, which indicated the gas permeability and selectivity simultaneously, was proposed to measure the gas separation performance of CMS membrane. Based on the calculation results, the inferred key factors affecting the gas permeability of CMS membrane were the fractional free volume (FFV) of the precursor, the average interlayer spacing of graphite-like carbon sheet, and the final carbonization temperature. Moreover, the most influential factors for the gas separation performance were supposed to be the two structural factors of precursor influencing the porosity of CMS membrane, the carbon residue and the FFV, and the ratio of the gas kinetic diameters. The results would be helpful to the structural optimization and the separation performance improvement of CMS membrane.

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Unraveling the relationship between microstructure of CMS membrane and gas transport property using molecular simulation

Hou,

Li,

et al. 2024

AIChE Journal

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Carbon molecular sieve (CMS) membranes are attractive for energy‐efficient gas separations. A challenge with the fabrication of a high‐performance CMS membrane is fine‐tuning its microstructure for precise and efficient separation. This necessitates a molecular‐scale analysis to understand its microstructure–performance relationship. Herein, molecular simulations were performed to unravel the relationships between four similar‐sized CMS matrices with different microstructural characteristics (e.g., chemical composition and micromorphology) and their gas transport properties. Results show that the disordered packing of carbon layers, leading to the formation of ultramicropore (2–7 Å), originates from stereoscopic sp3 hybridized carbon atoms rather than non‐carbon (oxygen) atoms. The size‐sieving ability of CMS depends positively on ultramicroporosity; the adsorption capacity is strengthened and then weakened with the increase of ultramicroporosity. Competitive effects are observed in binary‐mixture transport, and it is expected that the separation performance can be optimized by a reasonable distribution of ultramicropores combined with the affinity of oxygen‐containing species.

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Molecular simulation and optimization on the microporous structure in carbon molecular sieve membrane for CO2/CH4 separation

Cited by 9 publications

References 33 publications

The Growth of Metal–Organic Frameworks in the Presence of Graphene Oxide: A Mini Review

The Growth of Metal–Organic Frameworks in the Presence of Graphene Oxide: A Mini Review

Analysis of Influencing Factors on the Gas Separation Performance of Carbon Molecular Sieve Membrane Using Machine Learning Technique

Unraveling the relationship between microstructure of CMS membrane and gas transport property using molecular simulation

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