Adsorption of CO<sub>2</sub>/CH<sub>4</sub> Mixtures in a Molecular Model of Activated Carbon through Monte Carlo Simulations

Albesa, Alberto G.; Rafti, Matías; Vicente, J. L.; Sánchez, Hernán R.; Húmpola, Pablo

doi:10.1260/0263-6174.30.8-9.669

Cited by 23 publications

(12 citation statements)

References 35 publications

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“…At low pressure, CH 4 and CO 2 are thought to be preferentially adsorbed in the vicinity of the BSU; hence, a relatively small amount of CO 2 /CH 4 is adsorbed at this time with the change of surface area. At high pressure, the adsorption capacity of CH 4 increases after the preferential adsorption of CO 2 ; therefore, decreased CO 2 /CH 4 selectivity is observed. This phenomenon is more obvious in the case of AC with high surface area.…”

Section: Resultsmentioning

confidence: 99%

Molecular Simulation Study of the Adsorption and Diffusion of a Mixture of CO₂/CH₄ in Activated Carbon: Effect of Textural Properties and Surface Chemistry

Wang

Lü

et al. 2016

J. Chem. Eng. Data

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In this study, the effect of pore textural property and surface functionalization in activated carbon (AC) on the competitive adsorption and diffusion of a binary mixture of CO2/CH4 was examined by grand canonical Monte Carlo simulations and equilibrium molecular dynamics. The simulation results indicated that AC with a high surface area exhibited a low CO2/CH4 selectivity, while a high CO2 adsorption capacity was observed. To obtain high CO2 adsorption capacity and high CO2/CH4 selectivity at the same time, surface chemistry (adsorbent–adsorbate interaction) and pore textural property (pore size) were investigated. On this basis, two types of AC were prepared: (I) with different pore sizes, attributed to building ordered pores and (II) with different surface chemistry properties, attributed to modification with different functional groups. The results showed that the effects of surface chemistry properties are factors more important for improving the CO2/CH4 capacity and selectivity.

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Section: Resultsmentioning

confidence: 99%

Molecular Simulation Study of the Adsorption and Diffusion of a Mixture of CO₂/CH₄ in Activated Carbon: Effect of Textural Properties and Surface Chemistry

Wang

Lü

et al. 2016

J. Chem. Eng. Data

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“…Thus, for example, good agreement was observed for GCMC and IAS calculated selectivity coefficients of the Xe-Kr mixture in zeolite NaA. 16 IAS theory also predicts well the GCMC data of binary mixtures of hydrocarbons adsorption (methane, ethane and propane) in the zeolite silicalite, 17 propane/propylene isotherms on CuBTC MOF, 18 methane, nitrogen and propane mixtures adsorbed on MCM-41 and nanotubes, 19 methaneethane mixtures on a porous carbon model (with exception of high pressures), 20 methane, ethane, propane, n-and isobutane adsorbed in silicalite-1, 21 CO 2 -N 2 , CO 2 -CH 4 and CH 4 -N 2 adsorbed in ZIFs, 22 CH 4 -H 2 on different IRMOFs, 23 O 2 -N 2 mixture in C 168 Schwarzite, 24 methane-ethane mixtures on MCM-41, CO 2 -N 2 and CH 4 -N 2 in MOFs and zeolites, 25 CO 2 -CH 4 mixtures in pores of activated carbon 26,27 etc.…”

Section: Introductionmentioning

confidence: 99%

New insights into the ideal adsorbed solution theory

Furmaniak

Koter

Terzyk

et al. 2015

Phys. Chem. Chem. Phys.

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The GCMC technique is used for simulation of adsorption of CO2-CH4, CO2-N2 and CH4-N2 mixtures (at 298 K) on six porous carbon models. Next we formulate a new condition of the IAS concept application, showing that our simulated data obey this condition. Calculated deviations between IAS predictions and simulation results increase with the rise in pressure as in the real experiment. For the weakly adsorbed mixture component the deviation from IAS predictions is higher, especially when its content in the gas mixture is low, and this is in agreement with the experimental data. Calculated activity coefficients have similar plots to deviations between IAS and simulations, moreover obtained from simulated data activity coefficients are similar qualitatively as well as quantitatively to experimental data. Since the physical interpretation of activity coefficients is completely lacking we show for the first time that they can be described by the formulas derived from the expression for G(ex) for the ternary mixture. Finally we also for the first time show the linear relationship between the chemical potentials of nonideal and ideal solutions and the reduced temperature of interacting mixture components, and it is proved that the deviation from ideality is larger if adsorption occurs in a more microporous system.

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“…Another advantage of the GCMC method is that information about isosteric heat can also be obtained. (Albesa et al 2012b).…”

Section: Methodsmentioning

confidence: 99%

Monte Carlo simulations of n-butane and n-octane adsorbed onto graphite and a molecular model of activated carbon

2019

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In this work we report results of Monte Carlo simulations of n-butane and n-octane adsorbed onto graphite and a molecular model of activated carbon, with the aim to provide simplified models that will allow the study of these kind of systems with lower computational and time costs. A combination of Coarse Grain models (CG) and Monte Carlo simulations (MC) were used. Adsorbates were reduced from four atoms to one pseudoatom and the adsorbent carbons from two atoms to one pseudoatom. We compare the results between atomistic models results and CG models for n-alkanes (single and mixture) adsorption on carbon surfaces, and we took into account the isosteric heat too. The simulation results showed an excellent agreement with the atomistic model for n-alkanes adsorption on graphite, using the CG model. However, for the activated carbons studied there is no longer such a good agreement between atomistic models and coarse-grained models.

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Adsorption of CO₂/CH₄ Mixtures in a Molecular Model of Activated Carbon through Monte Carlo Simulations

Cited by 23 publications

References 35 publications

Molecular Simulation Study of the Adsorption and Diffusion of a Mixture of CO₂/CH₄ in Activated Carbon: Effect of Textural Properties and Surface Chemistry

Molecular Simulation Study of the Adsorption and Diffusion of a Mixture of CO₂/CH₄ in Activated Carbon: Effect of Textural Properties and Surface Chemistry

New insights into the ideal adsorbed solution theory

Monte Carlo simulations of n-butane and n-octane adsorbed onto graphite and a molecular model of activated carbon

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Adsorption of CO2/CH4 Mixtures in a Molecular Model of Activated Carbon through Monte Carlo Simulations

Cited by 23 publications

References 35 publications

Molecular Simulation Study of the Adsorption and Diffusion of a Mixture of CO2/CH4 in Activated Carbon: Effect of Textural Properties and Surface Chemistry

Molecular Simulation Study of the Adsorption and Diffusion of a Mixture of CO2/CH4 in Activated Carbon: Effect of Textural Properties and Surface Chemistry

New insights into the ideal adsorbed solution theory

Monte Carlo simulations of n-butane and n-octane adsorbed onto graphite and a molecular model of activated carbon

Contact Info

Product

Resources

About

Adsorption of CO₂/CH₄ Mixtures in a Molecular Model of Activated Carbon through Monte Carlo Simulations

Molecular Simulation Study of the Adsorption and Diffusion of a Mixture of CO₂/CH₄ in Activated Carbon: Effect of Textural Properties and Surface Chemistry

Molecular Simulation Study of the Adsorption and Diffusion of a Mixture of CO₂/CH₄ in Activated Carbon: Effect of Textural Properties and Surface Chemistry