Molecular self-diffusivity and separation of CH<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e529" altimg="si146.svg"><mml:msub><mml:mrow/><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:math>/H<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e537" altimg="si147.svg"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>S in metal organic framework MIL-47(V)

Chanajaree, Rungroj; Sailuam, Wutthigrai; Seehamart, Kompichit

doi:10.1016/j.micromeso.2022.111783

Cited by 8 publications

(8 citation statements)

References 36 publications

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“…12g-i). Furthermore, the SO 2 molecules exhibit similar diffusion behavior as the H 2 S molecules in MIL-47(V) reported in 45 .…”

Section: Adsorption Properties 331 Radial Distribution Functions (Rdfs)supporting

confidence: 63%

Section: Resultsmentioning

confidence: 99%

“…The pure NO 2 molecules are freely distributed through the center of the channels along the x -axis, as shown in Figure12a–c, which is consistent with a 1D type diffusion process, similar to the diffusing H 2 and CH 4 in MIL-47(V). 45,66,67…”

Section: Resultsmentioning

confidence: 99%

“…The diffusing CO 2 and SO 2 molecules in ZIF-10, 58 the CO 2 molecules in other ZIFs, 37 and the H 2 S molecules in MIL-47(V) from our previous work revealed similar loading dependent diffusion behavior. 45 For the mixture in MIL-47(V) at 200 K, the D s of SO 2 increase as total loading increases from 1 to 8 mol per u.c., in which the amount of SO 2 is 0.5-4 mol per u.c. (see Fig.…”

Section: Model and Simulationsmentioning

confidence: 99%

“…43 The MIL-47(V) material which acts as a rigid-like lattice similar to the MIL-53(Al)-TDC, has an excellent SO 2 adsorption and also reported to be an effective H 2 S adsorbent. 41,44,45 Additionally, it has been brought to the market. However, the diffusion and separation of SO 2 and NO 2 in MIL-47(V) material have received limited theoretical and experimental research, despite the fact that numerous research have emphasized on the adsorption in this material.…”

Section: Introductionmentioning

confidence: 99%

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Molecular adsorption and self-diffusion of NO₂, SO₂, and their binary mixture in MIL-47(V) material

2023

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“…12g-i). Furthermore, the SO 2 molecules exhibit similar diffusion behavior as the H 2 S molecules in MIL-47(V) reported in 45 .…”

Section: Adsorption Properties 331 Radial Distribution Functions (Rdfs)supporting

confidence: 63%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Model and Simulationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Molecular adsorption and self-diffusion of NO₂, SO₂, and their binary mixture in MIL-47(V) material

2023

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Temperature‐Dependent Separation of CO₂ from Light Hydrocarbons in a Porous Self‐Assembly of Vertexes Sharing Octahedra

Li,

Chen

et al. 2024

Advanced Science

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Design of flexible porous materials where the diffusion of guest molecules is regulated by the dynamics of contracted pore aperture is challenging. Here, a flexible porous self‐assembly consisting of 1D channels with dynamic bottleneck gates is reported. The dynamic pendant naphthimidazolylmethyl moieties at the channel necks provide kinetic gate function, that enables unusual adsorption for light hydrocarbons. The adsorption for CO2 is mainly dominated by thermodynamics with the uptakes decreasing with increasing temperature, whereas the adsorptions for larger hydrocarbons are controlled by both thermodynamics and kinetics resulting in an uptake maximum at a temperature threshold. Such an unusual adsorption enables temperature‐dependent separation of CO2 from the corresponding hydrocarbons.

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Computational Study of Metal‐Organic Frameworks for Hydrogen Sulfide Adsorption: Grand Canonical Monte Carlo and Molecular Dynamics Simulations

Meng,

Zhou,

Wang

et al. 2023

ChemistrySelect

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Hydrogen sulfide (H2S) is a highly toxic, and flammable acid gas that is widely present in confined spaces. However, conventional adsorption materials are inefficient and have poor reuse properties. Metal‐organic frameworks (MOFs) show potential viability as novel materials in gas adsorption. Herein, mainstream MOFs were investigated based on molecular simulation techniques to explore the differences contributing to H2S adsorption. The adsorption process of H2S in MOFs was simulated by Grand Canonical Monte Carlo (GCMC) method, and the diffusion behavior was investigated based on molecular dynamics (MD) simulations. The results showed that the interaction energy and isosteric heat of adsorption were important criteria for determining the adsorption performance of H2S. The regulation of open metal sites could help to further enhance the adsorption of H2S, and the pore structure of MOFs affected the capture of H2S. A higher self‐diffusion rate implies faster H2S capture. Hydrogen bonds affect the trapping efficiency of MOFs for H2S and the relative positions of ligands in the benzene ring cause subtle differences in adsorption. This study provides design strategies for the improvement of new high‐performing MOFs for H2S adsorption in confined spaces.

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Molecular self-diffusivity and separation of CH4/H2S in metal organic framework MIL-47(V)

Cited by 8 publications

References 36 publications

Molecular adsorption and self-diffusion of NO₂, SO₂, and their binary mixture in MIL-47(V) material

Molecular adsorption and self-diffusion of NO₂, SO₂, and their binary mixture in MIL-47(V) material

Temperature‐Dependent Separation of CO₂ from Light Hydrocarbons in a Porous Self‐Assembly of Vertexes Sharing Octahedra

Computational Study of Metal‐Organic Frameworks for Hydrogen Sulfide Adsorption: Grand Canonical Monte Carlo and Molecular Dynamics Simulations

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Molecular self-diffusivity and separation of CH4/H2S in metal organic framework MIL-47(V)

Cited by 8 publications

References 36 publications

Molecular adsorption and self-diffusion of NO2, SO2, and their binary mixture in MIL-47(V) material

Molecular adsorption and self-diffusion of NO2, SO2, and their binary mixture in MIL-47(V) material

Temperature‐Dependent Separation of CO2 from Light Hydrocarbons in a Porous Self‐Assembly of Vertexes Sharing Octahedra

Computational Study of Metal‐Organic Frameworks for Hydrogen Sulfide Adsorption: Grand Canonical Monte Carlo and Molecular Dynamics Simulations

Contact Info

Product

Resources

About

Molecular adsorption and self-diffusion of NO₂, SO₂, and their binary mixture in MIL-47(V) material

Molecular adsorption and self-diffusion of NO₂, SO₂, and their binary mixture in MIL-47(V) material

Temperature‐Dependent Separation of CO₂ from Light Hydrocarbons in a Porous Self‐Assembly of Vertexes Sharing Octahedra