Monte Carlo study of chemical reaction equilibria in pores of activated carbons

Furmaniak, Sylwester; Gauden, Piotr A.; Kowalczyk, Piotr; Patrykiejew, A.

doi:10.1039/c7ra08992a

Cited by 7 publications

(8 citation statements)

References 37 publications

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“…An overview of over applications until 2008 together with explanations of the method is given in ref . These applications include also chemical reactions within restricted geometries. ,, More recent applications of the RxMC simulation for reactions in restricted geometries are given in refs , , and .…”

Section: Discussionmentioning

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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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: Discussionmentioning

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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“…One point that deserves special thoughtfulness is the fact that the internal degrees of freedom or the rotational degrees of freedom of molecules in confined space can be influenced by the confinement, even at high dilution of the guest molecules, which means that the high dilution equilibrium constant within the pore can differ from that of the ideal gas. 32 However, the equilibrium constant within the pores can hardly be measured directly, and partition functions of molecules in pores are also difficult to calculate. Thus, in most of the RxMC papers, like in Matito-Martos et al, 12 the ideal gas partition functions or equilibrium constants of the ideal gas are used as approximation for the reaction within the pores at high dilution.…”

Section: Methodology: Gibbs Ensemble MC Andmentioning

confidence: 99%

Combined Adsorption and Reaction in the Ternary Mixture N₂, N₂O₄, NO₂ on MIL-127 Examined by Computer Simulations

et al. 2020

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A high selectivity of NO x over N2 (simulating air) is found in silico when studying the adsorption of the ternary mixture N2O4/NO2/N2 on the metal–organic framework MIL-127(Fe) by molecular simulations under consideration of the recombination reaction N2O4 ↔ 2NO2. The number of N atoms in nitrogen oxides NO x and that in N2 is used to define a selectivity of the combined adsorption and chemical recombination that can reach values of about 1000.

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“…Due to energetics of interactions between reacting molecules and the walls of conical parts one can except to maximize the effects of condiment. In the context of our previous study 66 , the reaction yield, leading to the product(s) whose energy of interactions with carbon is higher than for reactant(s), should be improved in comparison to the bulk phase.…”

Section: Resultsmentioning

confidence: 93%

“…We have modelled the reaction equilibrium of nitrogen monoxide dimerisation (Eq. ( 1 )) inside all the CNHs (and SWCNTs) using the RxMC method, at T = 125 K. We have implemented the simulation scheme proposed by us previously 66 . This approach assumes the adsorption equilibrium of reactants molecules (NO) with the gaseous phase.…”

Section: Methodsmentioning

confidence: 99%

Carbon Nanohorns as Reaction Nanochambers – a Systematic Monte Carlo Study

Furmaniak

Gauden

Patrykiejew

et al. 2018

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Carbon nanohorns (CNHs, one of the newest carbon allotropes) have been subjected to intensive experimental and theoretical studies due to their potential applications. One of such applications can be their use as reaction nanochambers. However, experimental studies on the reaction equilibria under confinement are extremely challenging since accurate measurements of the concentrations of reacting species in pores are a very hard task. So, the main ways to examine such phenomena are theoretical methods (e.g. the reactive Monte Carlo, RxMC). We have presented the first systematic RxMC study on the influence of the CNH’s geometric parameters (the apex angle, the diameter, and the length) on reaction equilibria, taking the nitrogen monoxide dimerisation as an example. All the investigated parameters significantly affect the reaction yield at low and moderate coverages. Short and narrow CNHs have been found to be preferred. However, the key factor influencing the reaction equilibria is the presence of a conical part. Energetics of interactions between the reacting molecules in this fragment of a nanohorn maximises the effects of confinement. In consequence, CNHs have the advantage over their nanotube counterparts of the same diameter. The obtained results have confirmed that CNHs can be considered as potential reaction nanochambers.

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Monte Carlo study of chemical reaction equilibria in pores of activated carbons

Abstract: Systematic Monte Carlo studies concerning relationships between the porous structure of activated carbons and the equilibria of reactions under confinement are presented.

Cited by 7 publications

References 37 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

Combined Adsorption and Reaction in the Ternary Mixture N₂, N₂O₄, NO₂ on MIL-127 Examined by Computer Simulations

Carbon Nanohorns as Reaction Nanochambers – a Systematic Monte Carlo Study

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Monte Carlo study of chemical reaction equilibria in pores of activated carbons

Abstract: Systematic Monte Carlo studies concerning relationships between the porous structure of activated carbons and the equilibria of reactions under confinement are presented.

Cited by 7 publications

References 37 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

Combined Adsorption and Reaction in the Ternary Mixture N2, N2O4, NO2 on MIL-127 Examined by Computer Simulations

Carbon Nanohorns as Reaction Nanochambers – a Systematic Monte Carlo Study

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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

Combined Adsorption and Reaction in the Ternary Mixture N₂, N₂O₄, NO₂ on MIL-127 Examined by Computer Simulations