An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for <scp>CO<sub>2</sub></scp>/<scp>CH<sub>4</sub></scp> gas separation

Lock, Serene Sow Mun; Lau, Kok Keong; Jusoh, Norwahyu; Shariff, Azmi Mohd; Heng, Gan Chin; Yiin, Chung Loong

doi:10.1002/pen.25547

Cited by 8 publications

(8 citation statements)

References 78 publications

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“…CH 4 molecules lack torsional flexibility in the case of mixed gas as the dominant gas. In this context, CO 2 suppresses the pathway of the submissive CH 4 gas passing through the voids that are created in the membrane due to filler incorporation [ 31 , 39 ]. This proves that the competitive nature of the gas molecules does contribute to further decrement in the solubility of the mixed gas.…”

Section: Resultsmentioning

confidence: 99%

“…An increase in the sorption capacity can be supported by higher and broader peaks observed for the energy distribution, which measures the interaction between the CO 2 and CH 4 sorbates with the membrane material [ 31 ]. For all weight percentages of silica, the solubility of CO 2 was more pronounced than CH 4 through broader energy distribution.…”

Section: Resultsmentioning

confidence: 99%

“…The addition of silica has improved gas permeability and selectivity with variation in the size or shape of the fillers [ 29 , 30 ]. In this context, the dispersion of properly designed silica in the membrane matrix enhances the diffusion ability of larger gas molecules by repositioning the polymer chain packing order [ 31 ]. Previous studies showed that the permeability of the single gases (i.e., H 2 , N 2 , O 2 , CO 2 , CH 4 ) increased with the incorporation of silica [ 32 , 33 ].…”

Section: Introductionmentioning

confidence: 99%

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A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation

et al. 2021

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Polysulfone-based mixed matrix membranes (MMMs) incorporated with silica nanoparticles are a new generation material under ongoing research and development for gas separation. However, the attributes of a better-performing MMM cannot be precisely studied under experimental conditions. Thus, it requires an atomistic scale study to elucidate the separation performance of silica/polysulfone MMMs. As most of the research work and empirical models for gas transport properties have been limited to pure gas, a computational framework for molecular simulation is required to study the mixed gas transport properties in silica/polysulfone MMMs to reflect real membrane separation. In this work, Monte Carlo (MC) and molecular dynamics (MD) simulations were employed to study the solubility and diffusivity of CO2/CH4 with varying gas concentrations (i.e., 30% CO2/CH4, 50% CO2/CH4, and 70% CO2/CH4) and silica content (i.e., 15–30 wt.%). The accuracy of the simulated structures was validated with published literature, followed by the study of the gas transport properties at 308.15 K and 1 atm. Simulation results concluded an increase in the free volume with an increasing weight percentage of silica. It was also found that pure gas consistently exhibited higher gas transport properties when compared to mixed gas conditions. The results also showed a competitive gas transport performance for mixed gases, which is more apparent when CO2 increases. In this context, an increment in the permeation was observed for mixed gas with increasing gas concentrations (i.e., 70% CO2/CH4 > 50% CO2/CH4 > 30% CO2/CH4). The diffusivity, solubility, and permeability of the mixed gases were consistently increasing until 25 wt.%, followed by a decrease for 30 wt.% of silica. An empirical model based on a parallel resistance approach was developed by incorporating mathematical formulations for solubility and permeability. The model results were compared with simulation results to quantify the effect of mixed gas transport, which showed an 18% and 15% percentage error for the permeability and solubility, respectively, in comparison to the simulation data. This study provides a basis for future understanding of MMMs using molecular simulations and modeling techniques for mixed gas conditions that demonstrate real membrane separation.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation

et al. 2021

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“…Global warming due to CO 2 emission into the atmosphere, and production of clean and conventional energies (H 2 and CH 4 , respectively) has attracted great attention to the need for CO 2 separation. [ 1–4 ] Besides, as oxygen content plays a crucial role in reducing fuel combustion, especially in industrial applications, oxygen enrichment from the air seems essential. [ 5,6 ] Oxygen‐enriched air has other applications including fuel cell processes and medical applications.…”

Section: Introductionmentioning

confidence: 99%

Influence of solvent, Lewis acid–base complex, and nanoparticles on the morphology and gas separation properties of polysulfone membranes

Maghami

Sadeghi

Baghersad

et al. 2021

Polymer Engineering & Sci

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A series of polysulfone (PSF) membranes were prepared using different solvents: dimethylformamide (DMF), tetrahydrofuran, dimethylacetamide, and n‐methyl‐2‐pyrrolidone (NMP). The PSF membrane prepared by NMP showed the highest gas permeability. The influence of propionic acid as a Lewis acid on gas separation properties of the PSF was explored. The PSF membrane prepared by the casting solution containing 25 wt% PSF, 35 wt% propionic acid, and 40 wt% NMP showed a superior gas separation performance. The gas permeation measurements indicated that incorporating 30 wt% γ‐alumina nanoparticles into the PSF matrix resulted in about the respective 43% and 41% increase in CO2 and O2 permeability together with a rise in CO2/CH4 and O2/N2 selectivities (13% and 7%, respectively). Furthermore, by rearranged modified Maxwell model, the role and nature of the interfacial layer in the PSF‐based mixed matrix membranes were mathematically analyzed considering a reduced permeability factor.

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“…[23] Benefiting from their advantageous merits such as high specific surface, adjustable channel environment, and robust structure, porous organic materials demonstrate intriguing applications in the realm of gas separation, sensing, heterocatalysis, contaminant removal, and energy conversion. [24][25][26][27][28][29][30][31][32] Recently HCPs have gained significant interests from researchers and engineers owing to their advantages of low expenditure and easy preparation. [33] HCPs have demonstrated considerable potentials in gas separation, especially in separation of light hydrocarbons such as methane (CH 4 ), ethane (C 2 H 6 ), ethylene (C 2 H 4 ), and acetylene (C 2 H 2 ).…”

Section: Introductionmentioning

confidence: 99%

Facile synthesis of highly porous hyper‐cross‐linked polymer for light hydrocarbon separation

Chen

Jiang

et al. 2020

Polymer Engineering & Sci

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Light hydrocarbon separation is a crucial process associated with high energy expenditure in the petrochemical industry. The utilization of porous organic materials as solid porous adsorbents for light hydrocarbon separation has found widespread attention because of the advantages of low cost, excellent stability, and good recyclability. Here, we present the facile synthesis of a porous organic material, constructed from pyridine‐triphenylborane by using a Friedel‐Crafts alkylation coupling reaction, affording the hyper‐cross‐linked polymer, HCP‐B. HCP‐B features significant thermal stability, and high surface area. Gas adsorption experiments show that this material adsorbs much larger amounts of ethane, ethylene, and acetylene than that of methane. Ideal adsorbed solution theory (IAST) calculations also predict that HCP‐B selectively adsorbs ethane, ethylene, and acetylene over methane. Both are indicative of the great potential of HCP‐B in light hydrocarbon separation.

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An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for CO₂/CH₄ gas separation

Cited by 8 publications

References 78 publications

A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation

A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation

Influence of solvent, Lewis acid–base complex, and nanoparticles on the morphology and gas separation properties of polysulfone membranes

Facile synthesis of highly porous hyper‐cross‐linked polymer for light hydrocarbon separation

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An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for CO2/CH4 gas separation

Cited by 8 publications

References 78 publications

A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation

A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation

Influence of solvent, Lewis acid–base complex, and nanoparticles on the morphology and gas separation properties of polysulfone membranes

Facile synthesis of highly porous hyper‐cross‐linked polymer for light hydrocarbon separation

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An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for CO₂/CH₄ gas separation