Predicting adsorption of water/organic mixtures using molecular simulation

Jorge, Miguel; Seaton, Nigel A.

doi:10.1002/aic.690490815

Cited by 35 publications

(21 citation statements)

References 53 publications

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“…This result shows that it is necessary to take into account the surface chemistry of the porous carbon in order to simulate in a realistic fashion the coadsorption of CO 2 and CH 4 . This conclusion is consistent with previous works (Jorge and Seaton 2003;Nicholson and Gubbins 1996). Jorge and Seaton studied the adsorption of hydrocarbon-water mixtures on an activated carbon modeled by an assembly of slit-pores containing carboxyl groups.…”

Section: Effect Of Surface Chemistry On Co 2 /Methane Coadsorption Ansupporting

confidence: 93%

Adsorption of carbon dioxide-methane mixtures in porous carbons: effect of surface chemistry

2013

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A combined experimental and molecular simulation study of the coadsorption of CO 2 and CH 4 in porous carbons is reported. We address the effect of surface chemistry by considering a numerical model of disordered porous carbons which has been modified to include heterochemistry (with a chemical composition consistent with that of the experimental sample). We discuss how realistic the numerical sample is by comparing its pore size distribution, specific surface area, porous volume, and porosity with those for the experimental sample. We also discuss the different criteria used to estimate the latter properties from a geometrical analysis. We demonstrate the ability of the MP method to estimate pore size distribution of porous carbons from nitrogen adsorption isotherms. Both the experimental and simulated coadsorption isotherms resemble those obtained for pure gases (type I in the IUPAC classification). On the other hand, only the porous carbon including the heterogroups allows simulating quantitatively the selectivity of the experimental adsorbent for different carbon dioxide/methane mixtures. This result shows that taking into account the heterochemistry present in porous carbons is crucial to represent correctly adsorption selectivities in such hydrophobic samples. We also show that the adsorbed solution theory (AST) describes quantitatively the simulated and experimental coadsorption isotherms without any parameter adjustment.

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Section: Effect Of Surface Chemistry On Co 2 /Methane Coadsorption Ansupporting

confidence: 93%

Adsorption of carbon dioxide-methane mixtures in porous carbons: effect of surface chemistry

2013

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“…Molecular simulation has been used as an adsorption prediction tool in nanoporous materials for decades, both in crystalline frameworks, such as zeolites [15], and in more disordered solids, like activated carbons [16] or mesoporous silica [17], and has more recently been applied to MOFs with some success [18]. However, as highlighted recently [19], the extension of conventional simulation methods and molecular models to MOFs is not always straightforward, and sometimes results in dramatic failures.…”

Section: -Introductionmentioning

confidence: 99%

Modeling Adsorption in Metal–Organic Frameworks with Open Metal Sites: Propane/Propylene Separations

et al. 2012

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We present a new approach for modeling adsorption in metal-organic frameworks (MOFs) with unsaturated metal centers and apply it to the challenging propane/propylene separation in copper(II) benzene-1,3,5-tricarboxylate (CuBTC). We obtain information about the specific interactions between olefins and the open metal sites of the MOF using quantum mechanical density functional theory. A proper consideration of all the relevant contributions to the adsorption energy enables us to extract the component that is due to specific attractive interactions between the π-orbitals of the alkene and the coordinatively unsaturated metal. This component is fitted using a combination of a Morse potential and a power law function and is then included into classical grand canonical Monte Carlo simulations of adsorption. Using this modified potential model, together with a standard Lennard-Jones model, we are able to predict the adsorption of not only propane (where no specific interactions are present), but also of propylene (where specific interactions are dominant). Binary adsorption isotherms for this mixture are in reasonable agreement with ideal adsorbed solution theory predictions. We compare our approach with previous attempts to predict adsorption in MOFs with open metal sites and suggest possible future routes for improving our model.

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“…This is the approach described by Jorge and Seaton [28] who represent all such 'active sites' in terms of C=O surface groups, and use grand canonical MC simulation to determine the adsorption kernel, v(H,P), (see equation 1) of water and ethane in slit pores with distributions of these sites. They then use the pure isotherms of water and ethane to characterise BPL active carbon in terms of a PSD and a distribution of active surface sites.…”

Section: Discussionmentioning

confidence: 46%

Analysis of gas adsorption in Kureha active carbon based on the slit–pore model and Monte-Carlo simulations

Sweatman

Quirke

Zhu³

et al. 2006

Molecular Simulation

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Predicting adsorption of water/organic mixtures using molecular simulation

Cited by 35 publications

References 53 publications

Adsorption of carbon dioxide-methane mixtures in porous carbons: effect of surface chemistry

Adsorption of carbon dioxide-methane mixtures in porous carbons: effect of surface chemistry

Modeling Adsorption in Metal–Organic Frameworks with Open Metal Sites: Propane/Propylene Separations

Analysis of gas adsorption in Kureha active carbon based on the slit–pore model and Monte-Carlo simulations

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