An application of mean-field perturbation theory for the adsorption of polar molecules in nanoslit-pores

Kotdawala, R. R.; Kazantzis, Nikolaos; Thompson, Robert W.

doi:10.1007/s10910-005-5823-8

Cited by 5 publications

(21 citation statements)

References 12 publications

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“…The mean-field perturbation theory proposed by Schoen et al 23 and Kotdawala et al 24 was extended to account for binary component mixtures of nonpolar and polar molecules. The theory enabled us to predict the thermodynamic properties of binary mixtures of polar and nonpolar molecules in confined narrow slit-pores.…”

Section: Discussionmentioning

confidence: 99%

“…where Z N is the associated configuration integral, N 1 and N 2 are the number of molecules of components 1 and 2, respectively, 1 and 2 are thermal wavelengths of components 1 and 2, 23,24 and…”

Section: Model Developmentmentioning

confidence: 99%

“…The average value of U 1fw Ј is given by 23,24 ͗U 1fw The average value of U 1fw Ј is given by 23,24 ͗U 1fw…”

Section: ͑16͒mentioning

confidence: 99%

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Analysis of binary adsorption of polar and nonpolar molecules in narrow slit-pores by mean-field perturbation theory

Kotdawala

Kazantzis

Thompson

2005

The Journal of Chemical Physics

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In the present research study, we present the development of a model for predicting the adsorption of binary mixtures of nonpolar molecules, as well as polar molecules, based on density functional theory with mean-field approximation in narrow slit-pores. The first system under consideration is comprised of a binary mixture of nonpolar molecules, modeled by considering intermolecular dispersion forces, whereas the second system comprised of a binary mixture of polar molecules is modeled by considering orientation averaged electrostatic interactions, namely dipole-dipole and dipole-induced dipole interactions as well as dispersion interactions. An explicit equation for the Helmholtz free energy of the pore phase binary fluid mixture is derived. The proposed model is used to simulate the selective sorption of ethane from an ethane-methane mixture and water from a methanol-water mixture in the slit-pore. The simulated results are interpreted by studying the relative contributions of fluid-wall and fluid-fluid interactions. Finally, simulation results obtained are compared with the results of existing models and molecular simulations in the literature.

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Section: Discussionmentioning

confidence: 99%

Section: Model Developmentmentioning

confidence: 99%

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Analysis of binary adsorption of polar and nonpolar molecules in narrow slit-pores by mean-field perturbation theory

Kotdawala

Kazantzis

Thompson

2005

The Journal of Chemical Physics

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“…Density functional theory (DFT) and mean-field approximation have been used to study the effects of nanoconfinement on fluids' thermodynamic properties. Based on the simulation results, a model was proposed to predict the adsorption of nonpolar and polar binary mixtures, and the relative contributions of fluid-wall and fluidfluid interactions were analyzed [37]. In applying nonlocal density functional theory (NLDFT), the pores of nitrogen and argon condense/evaporate in mesoporous molecular sieves (MMS) with cylindrical channels.…”

Section: Phasementioning

confidence: 99%

CO2-Fluid-Rock Interactions and the Coupled Geomechanical Response during CCUS Processes in Unconventional Reservoirs

Cai

et al. 2021

Geofluids

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The difficulty of deploying remaining oil from unconventional reservoirs and the increasing CO2 emissions has prompted researchers to delve into carbon emissions through Carbon Capture, Utilization, and Storage (CCUS) technologies. Under the confinement of nanopore in unconventional formation, CO2 and hydrocarbon molecules show different density distribution from in the bulk phase, which leads to a unique phase state and interface behavior that affects fluid migration. At the same time, mineral reactions, asphaltene deposition, and CO2 pressurization will cause the change of porous media geometry, which will affect the multiphase flow. This review highlights the physical and chemical effects of CO2 injection into unconventional reservoirs containing a large number of micro-nanopores. The interactions between CO2 and in situ fluids and the resulting unique fluid phase behavior, gas-liquid equilibrium calculation, CO2 adsorption/desorption, interfacial tension, and minimum miscible pressure (MMP) are reviewed. The pore structure changes and stress distribution caused by the interactions between CO2, in situ fluids, and rock surface are discussed. The experimental and theoretical approaches of these fluid-fluid and fluid-solid reactions are summarized. Besides, deficiencies in the application and safety assessment of CCUS in unconventional reservoirs are described, which will help improve the design and operation of CCUS.

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“…This potential accounts only for the dispersive interactions of the adsorbate molecules. Since the contributions of the electrostatic and polar interactions are significant in water adsorption, Lee's potential was augmented with terms for the hydrogen bond energy (McCallum et al, 1999) and dipole interactions (Kotdawala et al, 2005) within water molecules as follows: …”

Section: Molecular Interactions Of Adsorbed Watermentioning

confidence: 99%

Multiphase Analysis for CO2: Water/Mixed-Gas Adsorption on Coals

2010

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Traditional modeling of gas adsorption on wet coals does not include water as a separate adsorbed component; instead, the adsorbed water is viewed as a "pacifier" of the coal matrix. In this work, we modeled gas adsorption on wet coals by considering water as an active component in a binary mixture. Specifically, we used the simplified local-density/Peng-Robinson (SLD-PR) model to investigate the effect of the water present in coals on gas adsorption under the conditions encountered in coalbed methane (CBM) and CO 2 sequestration applications. To conduct this study, our previously acquired measurements for high-pressure CO 2 adsorption on wet coals were utilized.When water is treated as one of the adsorbed components in a high-pressure gas adsorption system, as many as three phases may coexist at equilibrium. To investigate the phase behavior of CO 2 /water adsorbed gas mixtures on wet coals, a new algorithm was developed to facilitate a Gibbs energy-driven multiphase analysis of this system. The algorithm uses a phaseinsertion technique, which involves formally inserting a third (liquid) phase and solving a three-phase flash problem, wherein the three phases are the adsorbed, bulk gas and liquid phases. At equilibrium, the total Gibbs energy of the system is calculated based on the phase distribution obtained at each step. This calculation is repeated sequentially with incrementally increased amounts of the inserted third phase. A Gibbs energy analysis for CO 2 /water mixed gas adsorption on wet coals was conducted utilizing this new algorithm.Results involving CO 2 /water mixtures on four well-characterized coals indicate that the SLD-PR model is capable of representing the adsorption of these highly asymmetric mixtures within the experimental uncertainties. The Gibbs analysis of these coals indicates that there is a third phase present in systems that contain large amounts of moisture. The third, waterrich phase appeared typically at the higher pressures in the isotherm.

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An application of mean-field perturbation theory for the adsorption of polar molecules in nanoslit-pores

Cited by 5 publications

References 12 publications

Analysis of binary adsorption of polar and nonpolar molecules in narrow slit-pores by mean-field perturbation theory

Analysis of binary adsorption of polar and nonpolar molecules in narrow slit-pores by mean-field perturbation theory

CO2-Fluid-Rock Interactions and the Coupled Geomechanical Response during CCUS Processes in Unconventional Reservoirs

Multiphase Analysis for CO2: Water/Mixed-Gas Adsorption on Coals

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