A stepwise approximation for modeling of the wall–fluid potential of a mesoscopic pore

Zhang, Xuehua; Cao, Dapeng; Wang, Wenchuan

doi:10.1016/j.jcis.2006.12.042

Cited by 4 publications

(2 citation statements)

References 34 publications

(39 reference statements)

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“…However, it should be noted that the results of computer simulation studies of fluids in pores depend crucially on the setup, for example, fluid-fluid and fluid-wall interaction parameters, pore size, morphology, and so forth. 36 Recently, Brovchenko et al 17,37 found strong fluid depletion effects in a computer simulation study of high-density vapors of Lennard-Jones fluids near weakly attractive surfaces. In their study, fluid adsorption to the interface was found for low-density vapors, whereas a crossover to weak adsorption and eventually depletion is reported for increasing fluid vapor densities.…”

Section: Discussionmentioning

confidence: 99%

“…Computer simulation and theoretical studies of Lennard-Jones fluids in a single pore geometry inspired by refs and did not reproduce the depletion effects. , The authors concluded that critical depletion might be restricted to fluids confined in matrices with connected pores. However, it should be noted that the results of computer simulation studies of fluids in pores depend crucially on the setup, for example, fluid−fluid and fluid−wall interaction parameters, pore size, morphology, and so forth . Recently, Brovchenko et al , found strong fluid depletion effects in a computer simulation study of high-density vapors of Lennard-Jones fluids near weakly attractive surfaces.…”

Section: Discussionmentioning

confidence: 99%

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Microstructural Characterization of Adsorption and Depletion Regimes of Supercritical Fluids in Nanopores

et al. 2007

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Fluid accommodation in porous media has been studied over a wide range of pressures at three supercritical temperatures by small-angle neutron scattering. A new formalism gives for the first time the mean density and volume of the adsorbed fluid phase formed in the pores from experimental data; thus, excess, absolute, and total adsorption become measurable quantities without the introduction of further assumptions. Results on propane adsorption to a silica aerogel show the formation of a thin adsorption layer of high density at low bulk fluid pressures and densities. In that region, the density of the adsorption layer increases with increasing fluid density while its volume remains approximately constant. Depletion of the fluid from the pore space is found near and above the critical density, which leads to negative values of the excess adsorption. At high fluid densities, the pores are evenly filled with fluid of lower density than the bulk fluid. The total amount of fluid confined in the pore spaces increases with the fluid density below the critical density and remains approximately constant at higher fluid densities. Application of the new model also gives insight into the sorption properties of supercritical carbon dioxide in silican aerogel. The concept presented here has potential to be adopted for the study of numerous other sub-and supercritical fluids and fluid mixtures in a variety of micro-and nanoporous materials.

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Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Microstructural Characterization of Adsorption and Depletion Regimes of Supercritical Fluids in Nanopores

et al. 2007

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A novel pore-size-dependent equation of state for modeling fluid phase behavior in nanopores

Luo

Jin

Lutkenhaus

et al. 2019

Fluid Phase Equilibria

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Adsorption of fluids in a pore with chemical heterogeneities: The cooperative effect

2008

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In this work, we study the cooperative adsorption of fluids in a heterogeneous pore, in which the pore walls are composed of homogeneous substrates with chemical groups (CGs) decorating them. The adsorption caused by the homogeneous substrates alone and that by CGs do not add up to the overall adsorption, indicating the existence of a cooperative effect. The cooperative effect is the source of cooperative adsorption, and is characterized in this work by the ratio of the overall adsorption to the sum of adsorption by the substrate only and that by CGs. It is found that the cooperative adsorption does not depend monotonically on the substrate or the CGs. Two different origins of the cooperative adsorption play different roles depending on which one dominates the overall adsorption. Our simulations reveal that, when the homogeneous substrate dominates the overall adsorption, weakening of the attractive fluid-substrate interaction or alternatively strengthening of the fluid-CGs interaction leads to a stronger cooperative effect and enhances the cooperative adsorption. However, when CGs dominate the overall adsorption, weakening of the attractive fluid-CG interaction or strengthening the fluid-substrate interaction results in strong cooperative adsorption. In order to investigate the effects of the distribution of CGs on cooperative adsorption, a design-test method is generalized and used in this work. Simulation results show that the overall adsorption can be significantly affected by the CG distribution.

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A stepwise approximation for modeling of the wall–fluid potential of a mesoscopic pore

Cited by 4 publications

References 34 publications

Microstructural Characterization of Adsorption and Depletion Regimes of Supercritical Fluids in Nanopores

Microstructural Characterization of Adsorption and Depletion Regimes of Supercritical Fluids in Nanopores

A novel pore-size-dependent equation of state for modeling fluid phase behavior in nanopores

Adsorption of fluids in a pore with chemical heterogeneities: The cooperative effect

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