Modeling adsorption of liquid mixtures on porous materials

Monsalvo, Matías Alfonso; Shapiro, Alexander

doi:10.1016/j.jcis.2009.01.055

Cited by 18 publications

(16 citation statements)

References 18 publications

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“…The key idea of MPTA is that chemical potential of a component in a mixture is contributed by a bulk phase described by EOS and a potentialenergy contribution depending on the distance to the adsorbent (Monsalvo and Shapiro 2007). With simple assumption of adsorp-tion potential and adjustable parameters, MPTA shows good agreement with experimental data in multicomponent adsorption in porous media [Shapiro and Stenby (1998); Monsalvo and Shapiro (2007;2009a,2009b]. Although the properties of adsorbates can be described by an EOS in macropores; the properties in micropores (<2 nm) are completely different from those in the bulk.…”

Section: Introductionmentioning

confidence: 80%

“…In principle, the behavior of confined-fluid phase is obtained by equaling the chemical potentials of bulk and adsorbed phase, which is described by the EOS and fluid/solid potential (Ustinov and Do 2003). Shapiro and Stenby (1998) and Monsalvo and Shapiro (2007;2009a, 2009b developed a multicomponent potential theory of adsorption (MPTA) to study mixture adsorption in porous materials. The key idea of MPTA is that chemical potential of a component in a mixture is contributed by a bulk phase described by EOS and a potentialenergy contribution depending on the distance to the adsorbent (Monsalvo and Shapiro 2007).…”

Section: Introductionmentioning

confidence: 99%

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Phase Behavior and Adsorption of Pure Substances and Mixtures and Characterization in Nanopore Structures by Density Functional Theory

2014

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Phase behavior in shale remains a mystery because of various complexities and effects. One complexity is from nanopores, in which phase behavior is significantly affected by the interaction between the pore surfaces and fluid molecules. The result is the heterogeneous distribution of molecules that cannot be described by bulk-phase thermodynamic approaches. Statistical thermodynamic methods can describe the phase behavior in nanopores. In this work, we apply an engineering density functional theory (DFT) combined with the Peng-Robinson equation of state (EOS) to investigate the adsorption and phase behavior of pure substances and mixtures in nanopores, and include the characterization of pore structure of porous media. The nanopores are represented by carbon-slit pores each consisting of two parallel planar-infinite structureless graphite surfaces. The porous media are activated carbons and dry coal, each modeled by an array of polydisperse carbon-slit pores. We study the influence of multiple factors on phase transitions of various pure light species and their mixtures in nanopores. We find that capillary condensation and hysteresis are more likely in heavier hydrocarbons, at lower temperatures, and in smaller pores. For pure hydrocarbons in nanopores, the phase change always occurs below the critical temperature and saturation pressure. For mixtures in nanopores, there may be a phase change above the cricondentherm. We characterize the pore structure of porous media to obtain the pore-size distribution (PSD), surface area (SA), and pore volume (PV) on the basis of the measured adsorption isotherms of pure substances. Then, we use the computed PSD to predict the adsorption of mixtures in porous media. There is agreement between the experiments and our predictions. This work is in the direction of phase-behavior modeling and understanding in shale media.

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Section: Introductionmentioning

confidence: 80%

Section: Introductionmentioning

confidence: 99%

Phase Behavior and Adsorption of Pure Substances and Mixtures and Characterization in Nanopore Structures by Density Functional Theory

2014

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“…[21][22][23] MPTA has been applied to model adsorption of gas and liquid mixtures on absorbent like activated carbons and silica gels. 22,24,25 Recently, Bartholdy et al. 26 compared MPTA with Langmuir and IAST on prediction of multicomponent gas adsorption with emphasis on water and other polar gases and polar solids.…”

Section: Introductionmentioning

confidence: 99%

“…Several validations and comparisons of adsorption models for different adsorbents can be found in the literature. − MPTA has been applied to model adsorption of gas and liquid mixtures on absorbent such as activated carbons and silica gels. ,, Recently, Bartholdy et al compared MPTA with Langmuir and IAST on prediction of multicomponent gas adsorption with emphasis on water and other polar gases and polar solids. In particular, for adsorption on organic-rich shales and coal, Clarkson and Hagshenas compared the simple Langmuir and Dubinin–Radushkevich (DR) equations and a 2D-EoS model for pure component adsorption and provided a prediction for binary mixtures.…”

Section: Introductionmentioning

confidence: 99%

Modeling of Shale Gas Adsorption and Its Influence on Phase Equilibrium

Lemus

Yan

Michelsen

et al. 2017

Ind. Eng. Chem. Res.

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“…The PTA model was generalized to MPTA for gas mixtures adsorption by Shapiro, Stenby, and Monsalvo [14,16]. The MPTA model supposes that the fluid-surface interaction is entirely described by a local potential field , generated by the surface [17,18]. A common choice for this purpose is the Dubinin-Radushkevich-Astakhov [19][20][21] potential (DRA), given by where 0 and z 0 are the characteristic energy of adsorption and the limiting micropore volume, respectively.…”

Section: Pure Gas Mpta Modelmentioning

confidence: 99%

Decoupled multicomponent potential theory of adsorption of gas mixtures

2020

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In this paper, we present a new version of the multicomponent potential theory of adsorption model. The proposed modification makes a clear distinction between adsorbent dependent parameters from adsorbate dependent ones. This leads to a better understanding of the physical significance of the parameters. The interdependence between pure isotherms is eliminated, which means that each component can be individually finely adjusted. This new approach was tested against 14 datasets for a total of 510 experimental mixture adsorption data of CH 4 , CO

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Modeling adsorption of liquid mixtures on porous materials

Cited by 18 publications

References 18 publications

Phase Behavior and Adsorption of Pure Substances and Mixtures and Characterization in Nanopore Structures by Density Functional Theory

Phase Behavior and Adsorption of Pure Substances and Mixtures and Characterization in Nanopore Structures by Density Functional Theory

Modeling of Shale Gas Adsorption and Its Influence on Phase Equilibrium

Decoupled multicomponent potential theory of adsorption of gas mixtures

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