Study of adsorption and diffusion of methyl mercaptan and methane on FAU zeolite using molecular simulation

Khalkhali, Mohammad; Ghorbani, Asma; Bayati, Behrouz

doi:10.1016/j.poly.2019.07.038

Cited by 21 publications

(10 citation statements)

References 42 publications

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“…1. Different types of diffusion dependence to concentration are reported in the literature 25. The dependence of diffusivity to temperature can be explained by higher thermal energy of particles at higher temperatures in the Arrhenius theory.…”

Section: Resultsmentioning

confidence: 96%

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Effect of Si/Al Ratio in the Faujasite Structure on Adsorption of Methane and Nitrogen: A Molecular Dynamics Study

et al. 2021

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Adsorption of methane and nitrogen, in pure and mixture states, on faujasite (FAU) zeolite was investigated by molecular dynamics (MD) simulation. FAU zeolite with Si/Al ratios of 1, 2, and 3 was tested to evaluate the effect of changes in the zeolite structure. Adsorption isotherms of methane and nitrogen were derived using MD simulation with COMPASS force field at various temperatures and pressures and the results were compared with experimental data. Methane/nitrogen selectivity was calculated to analyze the separation performance of FAU zeolite. Under all tested conditions, the calculated selectivities were higher than 2, which was in the acceptable range for separation. Diffusivity of the gases in the zeolite structure was assessed using mean square displacement analysis. The results demonstrated that a lower Si/Al ratio in the FAU structure yield higher methane adsorption.

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Section: Resultsmentioning

confidence: 96%

“…Khalkhali et al 25 assessed the adsorption of methyl mercaptan (methanethiol) and CH 4 , in mixture and pure forms, on the NaX zeolite at different temperatures and pressures using MD. The COMPASS model was used in the simulation, and the results were consistent with the experimental data.…”

Section: Introductionmentioning

confidence: 99%

Effect of Si/Al Ratio in the Faujasite Structure on Adsorption of Methane and Nitrogen: A Molecular Dynamics Study

et al. 2021

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“…The adsorbate C 3 H 6 was represented by a united-atom model with CH x as a single interaction site. The LJ potential parameters and atomic charges of zeolites and C 3 H 6 were adopted from the COMPASS force field, which fairly well predicted gas adsorption in a wide variety of zeolites. , The Lorentz-Berthelot combining rules were employed to calculate the cross LJ parameters.…”

Section: Models and Methodsmentioning

confidence: 99%

Quantitative Structure–Property Relationship Analysis for the Prediction of Propylene Adsorption Capacity in Pure Silicon Zeolites at Various Pressure Levels

Zhang

et al. 2022

ACS Omega

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This work is devoted to the development of quantitative structure–property relationship (QSPR) models using various regression analyses to predict propylene (C 3 H 6 ) adsorption capacity at various pressures in zeolites from a topologically diverse International Zeolite Association database. Based on univariate and multilinear regression analysis, the accessible volume and largest cavity diameter are the most crucial factors determining C 3 H 6 uptake at high and low pressures, respectively. An artificial neural network (ANN) model with five structural descriptors is sufficient to predict C 3 H 6 uptake at high pressures. For combined pressures, the prediction of an ANN model with pore size distribution is pleasing. The isosteric heat of adsorption ( Q st ) has a significant impact on the improvement of the prediction of low-pressure gas adsorption, which finely classifies zeolites into high or low C 3 H 6 adsorbers. The conjunction of high-throughput screening and QSPR models contributes to being able to prescreen the database rapidly and accurately for top performers and perform further detailed and time-consuming computational-intensive molecular simulations on these candidates for other gas adsorption applications.

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“…For this reason, the adsorption and detection of MM is of great importance. [4][5][6][7][8]. In this respect, investigation of the adsorption and sensor properties of MM has 1 Corresponding Authors e-mail: mferdi.fellah@btu.edu.tr focused on boron nitride nanosheet, zeolite and graphene materials [1,8,9].…”

Section: Introductionmentioning

confidence: 99%

“…[4][5][6][7][8]. In this respect, investigation of the adsorption and sensor properties of MM has 1 Corresponding Authors e-mail: mferdi.fellah@btu.edu.tr focused on boron nitride nanosheet, zeolite and graphene materials [1,8,9]. Graphene is one of the materials that attract attention in environmental protection applications with its features such as low cost, high surface area and high surface/volume ratio.…”

Section: Introductionmentioning

confidence: 99%

Methyl-mercaptane adsorption and sensing on Fe-/Co-graphene structures: A DFT study

Yüksel

Köse

Fellah

2021

Turkish Computational and Theoretical Chemistry

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In this research, the adsorption and detection abilities of Fe and Co doped graphene structures for methyl-mercaptan molecule were investigated by Density Functional Theory (DFT) method. B3LYP hybrid functional and LANL2DZ/6-31G(d,p) basis sets were used in the calculations. At the end of the adsorption processes, Fe and Co doped graphene structures were determined to be suitable adsorbents for the methylmercaptan molecule. In addition, charge transfer happened from the methyl-mercaptan molecule to the Fe and Co-doped graphene structures. The electronic sensor and the Φ-type sensor properties were also investigated and it was determined that Fe-graphene structure could be only used as an electronic sensor for methyl-mercaptan molecule at room temperature.

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Study of adsorption and diffusion of methyl mercaptan and methane on FAU zeolite using molecular simulation

Cited by 21 publications

References 42 publications

Effect of Si/Al Ratio in the Faujasite Structure on Adsorption of Methane and Nitrogen: A Molecular Dynamics Study

Effect of Si/Al Ratio in the Faujasite Structure on Adsorption of Methane and Nitrogen: A Molecular Dynamics Study

Quantitative Structure–Property Relationship Analysis for the Prediction of Propylene Adsorption Capacity in Pure Silicon Zeolites at Various Pressure Levels

Methyl-mercaptane adsorption and sensing on Fe-/Co-graphene structures: A DFT study

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