Thermodynamic modeling of solute adsorption equilibrium from near-critical carbon dioxide

Yang, Xiaoning

doi:10.1016/j.jcis.2003.12.032

Cited by 4 publications

(1 citation statement)

References 22 publications

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“…It is highly desirable to provide a reasonable theoretical prediction and description for the complex adsorption equilibrium and dynamics diffusion of supercritical fluid mixtures in porous solid media. Several phenomenological models have been developed , to correlate the solute adsorption from the near-critical CO 2 fluid. However, these models always need experimental data to obtain the fitting model parameters, and they are not able to provide any molecular-level microscopic information on the adsorption mechanism.…”

Section: Introductionmentioning

confidence: 99%

Molecular Simulation Study of Adsorption and Diffusion on Silicalite for a Benzene/CO₂ Mixture

Yue

Yang

2006

Langmuir

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The adsorption and diffusion of a binary mixture of supercritical CO2 and benzene on silicalite (MFI-type) have been studied through the grand canonical Monte Carlo and molecular dynamics (MD) simulations. The adsorption behavior of pure CO2 on silicalite was discussed in detail from the adsorption isotherms, adsorption sites, interaction energies, and isosteric heats of adsorption. For the mixture, the influences of temperature, pressure and composition on the adsorption isotherms have been examined. The adsorption site behavior of the mixture has been analyzed, and benzene molecules get adsorbed preferentially in the more spacious channel intersection positions. These simulation results suggest that SC-CO2 fluid can be used as an efficient desorbent of larger aromatics in the zeolite material. The diffusion characteristic for the benzene/CO2 mixture was studied on the basis of MD simulation. It was found that the large coadsorbed benzene molecule has a pronounced effect on the CO2 diffusion in the mixture, while the mobility of benzene molecules is very small due to geometrical restrictions.

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Section: Introductionmentioning

confidence: 99%

Molecular Simulation Study of Adsorption and Diffusion on Silicalite for a Benzene/CO₂ Mixture

Yue

Yang

2006

Langmuir

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Adsorption equilibrium of benzaldehyde and benzyl alcohol onto polymeric resin from supercritical CO2

Yang

Lira

2016

Adsorption

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Adsorption of 2-phenylethyl alcohol on silica aerogel from saturated solution in supercritical CO2

Zheng

Zhu

et al. 2013

The Journal of Supercritical Fluids

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Thermodynamic modeling of solute adsorption equilibrium from near-critical carbon dioxide

Cited by 4 publications

References 22 publications

Molecular Simulation Study of Adsorption and Diffusion on Silicalite for a Benzene/CO₂ Mixture

Molecular Simulation Study of Adsorption and Diffusion on Silicalite for a Benzene/CO₂ Mixture

Adsorption equilibrium of benzaldehyde and benzyl alcohol onto polymeric resin from supercritical CO2

Adsorption of 2-phenylethyl alcohol on silica aerogel from saturated solution in supercritical CO2

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Thermodynamic modeling of solute adsorption equilibrium from near-critical carbon dioxide

Cited by 4 publications

References 22 publications

Molecular Simulation Study of Adsorption and Diffusion on Silicalite for a Benzene/CO2 Mixture

Molecular Simulation Study of Adsorption and Diffusion on Silicalite for a Benzene/CO2 Mixture

Adsorption equilibrium of benzaldehyde and benzyl alcohol onto polymeric resin from supercritical CO2

Adsorption of 2-phenylethyl alcohol on silica aerogel from saturated solution in supercritical CO2

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Product

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Molecular Simulation Study of Adsorption and Diffusion on Silicalite for a Benzene/CO₂ Mixture

Molecular Simulation Study of Adsorption and Diffusion on Silicalite for a Benzene/CO₂ Mixture