Separation of nitrogen dioxide from the gas mixture with nitrogen by use of ZIF materials; computer simulation studies

Chokbunpiam, T.; Chanajaree, Rungroj; Caro, Jürgen; Janke, Wolfhard; Remsungnen, Tawun; Hannongbua, Supot; Fritzsche, Siegfried

doi:10.1016/j.commatsci.2019.05.025

Cited by 16 publications

(19 citation statements)

References 22 publications

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“…Hence, investigation of the separation of NO x from air must take into account this reaction except at very high and at very low temperatures where only NO 2 or only N 2 O 4 exist. An example is the paper of Chokbunpiam et al where the separation of NO 2 from air at 374 K using several Zeolitic Imidazolate Framework (ZIF) materials was investigated . It was sufficient to consider only NO 2 because at 374 K, the NO x exist almost entirely as NO 2 .…”

Section: Introductionmentioning

confidence: 99%

“…Lower concentrations of NO x have not been considered because the number of NO x molecules would then be too small for a reasonable statistics in the simulations. The air was represented by N 2 in the work of Fritzsche et al because N 2 not only forms the main part of air, but tests and earlier work show also that the adsorption behavior of O 2 on several porous materials was found to be very similar to that of N 2 . , …”

Section: Introductionmentioning

confidence: 99%

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Adsorption and the Chemical Reaction N₂O₄ ↔ 2NO₂ in the Presence of N₂ in a Gas Phase Connected with a Carbon Nanotube

et al. 2021

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The paper shows, by molecular simulations, that a CNT (9,9) carbon nanotube allows very efficient separation of nitrogen oxides (NO x ) from N 2 , that has in good approximation properties of the complete air mixture. Gibbs ensemble Monte Carlo simulations are used to describe the adsorption. The permanent chemical reaction between N 2 O 4 and NO 2 , which occurs simultaneously to adsorption, is treated by the reactive Monte Carlo simulation. A very high selectivity has been found. For a low pressure and at T = 298 K, an adsorption/reaction selectivity between NO x and N 2 can reach values up to 3 × 10 3 .

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Adsorption and the Chemical Reaction N₂O₄ ↔ 2NO₂ in the Presence of N₂ in a Gas Phase Connected with a Carbon Nanotube

et al. 2021

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“…Fig. 9 shows the variations of N2 and NO2 permeances as diffusion [33] . This effect is more obvious under a high pressure.…”

Section: N2/no2 Separation On Ssz-13 Membranesmentioning

confidence: 99%

Synthesis Optimization of SSZ-13 Zeolite Membranes by Dual Templates for N2/NO2 Separation

Rong

Chen

et al. 2021

Chem. Res. Chin. Univ.

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igh-silica SSZ-13 zeolite membranes are promising in industrial separations of light gases and continuous membranes are highly demanded for better separation performances. Herein, pure-phase, continuous and thin SSZ-13 zeolite membranes were synthesized using dual templates of N,N,Ntrimethtyl-1-adamantammonium hydroxide(TMAdaOH) and tetraethylammonium hydroxide(TEAOH). Systematical investigations of TMAdaOH/TEAOH ratios and their concentrations show that TMAdaOH acts as the main structure-directing agent in the formation of the SSZ-13 zeolite. TMAdaOH cooperatively plays with TEAOH in promoting the SSZ-13 crystal intergrowth to form a continuous polycrystalline membrane. Additionally, appropriate introduction of TEAOH is able to adjust the membrane thickness to the crystal-comparable size of ca. 2.0 μm. The SSZ-13 membranes are further applied for N2/NO2 separation, which is firstly reported on zeolite membranes. The gas permeation results show that the SSZ-13 membrane synthesized by the dual-template approach exhibits selective separation of N 2 over NO 2 with N 2 /NO 2 separation factor of 7.6 and N 2 permeance of 1.66×10 -8 mol•m -2 •s -1 •Pa -1 .

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“…In addition to experimental research, theoretical approaches, including molecular dynamics simulation, have been widely employed to investigate the diffusion and adsorption properties of MOFs. Molecular dynamics simulation (MD) was used by Chokbunpiam et al to probe the diffusion selectivity of the N 2 /NO 2 mixture in three ZIF materials, including ZIF-8, ZIF-90, and ZIF-78, with the study reporting a higher diffusion selectivity of ZIF 78>90>8 [45]. Wehbe et al probed the possibility of removing lead atoms from water using UiO66-MOFs using MD simulations and the large-scale atomic/molecular massively parallel simulator (LAMMPS) package [36].…”

Section: Adsorption/diffusion Properties Of Mofsmentioning

confidence: 99%

Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

Mashhadzadeh

Taghizadeh

et al. 2020

J. Compos. Sci.

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As hybrid porous structures with outstanding properties, metal–organic frameworks (MOFs) have entered into a large variety of industrial applications in recent years. As a result of their specific structure, that includes metal ions and organic linkers, MOFs have remarkable and tunable properties, such as a high specific surface area, excellent storage capacity, and surface modification possibility, making them appropriate for many industries like sensors, pharmacies, water treatment, energy storage, and ion transportation. Although the volume of experimental research on the properties and performance of MOFs has multiplied over a short period of time, exploring these structures from a theoretical perspective such as via molecular dynamics simulation (MD) requires a more in-depth focus. The ability to identify and demonstrate molecular interactions between MOFs and host materials in which they are incorporates is of prime importance in developing next generations of these hybrid structures. Therefore, in the present article, we have presented a brief overview of the different MOFs’ properties and applications from the most recent MD-based studies and have provided a perspective on the future developments of MOFs from the MD viewpoint.

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Separation of nitrogen dioxide from the gas mixture with nitrogen by use of ZIF materials; computer simulation studies

Cited by 16 publications

References 22 publications

Adsorption and the Chemical Reaction N₂O₄ ↔ 2NO₂ in the Presence of N₂ in a Gas Phase Connected with a Carbon Nanotube

Adsorption and the Chemical Reaction N₂O₄ ↔ 2NO₂ in the Presence of N₂ in a Gas Phase Connected with a Carbon Nanotube

Synthesis Optimization of SSZ-13 Zeolite Membranes by Dual Templates for N2/NO2 Separation

Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

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Separation of nitrogen dioxide from the gas mixture with nitrogen by use of ZIF materials; computer simulation studies

Cited by 16 publications

References 22 publications

Adsorption and the Chemical Reaction N2O4 ↔ 2NO2 in the Presence of N2 in a Gas Phase Connected with a Carbon Nanotube

Adsorption and the Chemical Reaction N2O4 ↔ 2NO2 in the Presence of N2 in a Gas Phase Connected with a Carbon Nanotube

Synthesis Optimization of SSZ-13 Zeolite Membranes by Dual Templates for N2/NO2 Separation

Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

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Product

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Adsorption and the Chemical Reaction N₂O₄ ↔ 2NO₂ in the Presence of N₂ in a Gas Phase Connected with a Carbon Nanotube

Adsorption and the Chemical Reaction N₂O₄ ↔ 2NO₂ in the Presence of N₂ in a Gas Phase Connected with a Carbon Nanotube