Isosteric Heats of Adsorption on Carbon Predicted by Density Functional Theory

Pan, Huanhua; Ritter, James A.; Balbuena, Perla B.

doi:10.1021/ie9705867

Cited by 46 publications

(36 citation statements)

References 22 publications

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“…It is also a crucial thermodynamic properties for the design of adsorption system to estimate the heat released (or consumed) during adsorption or desorption process. The values of the heat of adsorption (Q) can be determined either by varying the temperatures during adsorption process or by direct calorimetric measurements [26]. The parameter Q in Sips and Toth model is only the measure of the adsorption heat [21].…”

Section: Adsorption Isothermsmentioning

confidence: 99%

Organo-bentonite for the adsorption of Pb(II) from aqueous solution: Temperature dependent parameters of several adsorption equations

Nathaniel

Kurniawan

Soeteredjo

et al. 2011

Desalination and Water Treatment

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A B S T R A C TThe preparation of organo-bentonite was conducted using bentonite from Pacitan as the raw material. The modification of bentonite was conducted by microwave irradiation. The adsorption capability of natural and modified-bentonite was tested for the removal of lead metal from aqueous solution. The adsorption experiments were conducted isothermally in static mode at various temperatures. The temperature dependent forms of the Langmuir, Freundlich, Sips and Toth models were used to correlate equilibrium data. It was found that the temperature dependent forms of Sips model can correlate the experimental data better than other models. The pseudo-first-order and pseudo-second-order models were chosen to correlate the experimental kinetic data. The pseudo-second order correlated the experimental data fairly well.

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Section: Adsorption Isothermsmentioning

confidence: 99%

Organo-bentonite for the adsorption of Pb(II) from aqueous solution: Temperature dependent parameters of several adsorption equations

Nathaniel

Kurniawan

Soeteredjo

et al. 2011

Desalination and Water Treatment

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show abstract

“…There are a wide range of theoretical approaches for modeling gas adsorption, from simple empirical fits (e.g., Freundlich isotherms [4]) to strong molecular theories based on molecular dynamics and Monte Carlo simulations. The thermodynamics of adsorption phenomena have been discussed in detail in previous studies [5][6][7]. There are different theories for this purpose, such as the Gibbs isotherm, the treatment of Myers and Prausnitz, vacancy solution theory, Dubinin-Polanyi theory [5], density functional theory [6], and activity-coefficient-based models [7].…”

Section: Introductionmentioning

confidence: 99%

“…The thermodynamics of adsorption phenomena have been discussed in detail in previous studies [5][6][7]. There are different theories for this purpose, such as the Gibbs isotherm, the treatment of Myers and Prausnitz, vacancy solution theory, Dubinin-Polanyi theory [5], density functional theory [6], and activity-coefficient-based models [7]. The simplified local density (SLD) model is a mean-field model that superimposes the fluid-solid (fs) potential on a fluid equation of state (EOS) [8].…”

Section: Introductionmentioning

confidence: 99%

“…Both parts can play an important role in the ability of the model. In all previous studies [4][5][6][7][8][9][10], the Lennard-Jones potential function has been utilized. In this study, we have tried to test the capabilities of another potential function.…”

Section: Introductionmentioning

confidence: 99%

“…Schematic of a slit-shaped pore model showing the variables used to define distances in the SLD approach[6] …”

mentioning

confidence: 99%

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A New Simplified Local Density Model for Adsorption of Pure Gases and Binary Mixtures

et al. 2010

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Adsorption modeling is an important tool for process simulation and design. Many theoretical models have been developed to describe adsorption data for pure and multicomponent gases. The simplified local density (SLD) approach is a thermodynamic model that can be used with any equation of state and offers some predictive capability with adjustable parameters for modeling of slit-shaped pores. In previous studies, the SLD model has been utilized with the Lennard-Jones potential function for modeling of fluid-solid interactions. In this article, we have focused on application of the Sutherland potential function in an SLD-Peng-Robinson model. The advantages and disadvantages of using the new potential function for adsorption of methane, ethane, carbon dioxide, nitrogen, and three binary mixtures on two types of activated carbon are illustrated. The results have been compared with previous models. It is shown that the new SLD model can correlate adsorption data for different pressures and temperatures with minimum error.

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Numerical Simulation of Multiphase Flow in Nanoporous Organic Matter With Application to Coal and Gas Shale Systems

Song

et al. 2018

Water Resources Research

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Fluid flow in nanoscale organic pores is known to be affected by fluid transport mechanisms and properties within confined pore space. The flow of gas and water shows notably different characteristics compared with conventional continuum modeling approach. A pore network flow model is developed and implemented in this work. A 3‐D organic pore network model is constructed from 3‐D image that is reconstructed from 2‐D shale SEM image of organic‐rich sample. The 3‐D pore network model is assumed to be gas‐wet and to contain initially gas‐filled pores only, and the flow model is concerned with drainage process. Gas flow considers a full range of gas transport mechanisms, including viscous flow, Knudsen diffusion, surface diffusion, ad/desorption, and gas PVT and viscosity using a modified van der Waals' EoS and a correlation for natural gas, respectively. The influences of slip length, contact angle, and gas adsorption layer on water flow are considered. Surface tension considers the pore size and temperature effects. Invasion percolation is applied to calculate gas‐water relative permeability. The results indicate that the influences of pore pressure and temperature on water phase relative permeabilities are negligible while gas phase relative permeabilities are relatively larger in higher temperatures and lower pore pressures. Gas phase relative permeability increases while water phase relative permeability decreases with the shrinkage of pore size. This can be attributed to the fact that gas adsorption layer decreases the effective flow area of the water phase and surface diffusion capacity for adsorbed gas is enhanced in small pore size.

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Isosteric Heats of Adsorption on Carbon Predicted by Density Functional Theory

Cited by 46 publications

References 22 publications

Organo-bentonite for the adsorption of Pb(II) from aqueous solution: Temperature dependent parameters of several adsorption equations

Organo-bentonite for the adsorption of Pb(II) from aqueous solution: Temperature dependent parameters of several adsorption equations

A New Simplified Local Density Model for Adsorption of Pure Gases and Binary Mixtures

Numerical Simulation of Multiphase Flow in Nanoporous Organic Matter With Application to Coal and Gas Shale Systems

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