The effects of pore geometry on adsorption equilibrium in shale formations and coal-beds: Lattice density functional theory study

Qajar, Ali; Daigle, Hugh; Prodanović, Maša

doi:10.1016/j.fuel.2015.09.061

Cited by 28 publications

(17 citation statements)

References 34 publications

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“…We also note that in this work the same set of lattice equations is used to model isotherms at both sub-and super-critical conditions, creating a unique and consistent framework to study gas adsorption on clay mineral surfaces. This is in contrast to previous studies in which the equations were modified to consider the long-range interactions between the solid wall and fluid molecules under subcritical conditions [55,54].…”

Section: Ldft Model For Single-component Adsorptionmentioning

confidence: 66%

“…The LDFT model has been applied successfully to reproduce measurements of subcritical and supercritical adsorption on various porous materials, including commercial sorbents (e.g. zeolites, silica and carbons [49,50,51]) and geosorbents, such as coal [52,53] and shale [54]. One of the distinctive features of this approach is that information on the microscopic structural properties of materials, such as the pore sizes and pore volume, are direct inputs to the model.…”

Section: Ldft Model For Single-component Adsorptionmentioning

confidence: 99%

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Measuring and modelling supercritical adsorption of CO2 and CH4 on montmorillonite source clay

Hwang

Joss

Pini

2019

Microporous and Mesoporous Materials

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Section: Ldft Model For Single-component Adsorptionmentioning

confidence: 66%

Section: Ldft Model For Single-component Adsorptionmentioning

confidence: 99%

Measuring and modelling supercritical adsorption of CO2 and CH4 on montmorillonite source clay

Hwang

Joss

Pini

2019

Microporous and Mesoporous Materials

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“…Computer simulations of N 2 adsorption on SBA-15 also provided evidence for the existence of two different density layers of N 2 . 27 …”

Section: Introductionmentioning

confidence: 99%

“Hidden” CO₂ in Amine-Modified Porous Silicas Enables Full Quantitative NMR Identification of Physi- and Chemisorbed CO₂ Species

et al. 2021

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Although spectroscopic investigation of surface chemisorbed CO 2 species has been the focus of most studies, identifying different domains of weakly interacting (physisorbed) CO 2 molecules in confined spaces is less trivial as they are often indistinguishable resorting to (isotropic) NMR chemical shift or vibrational band analyses. Herein, we undertake for the first time a thorough solid-state NMR analysis of CO 2 species physisorbed prior to and after amine-functionalization of silica surfaces; combining 13 C NMR chemical shift anisotropy (CSA) and longitudinal relaxation times ( T 1 ). These methods were used to quantitatively distinguish otherwise overlapping physisorbed CO 2 signals, which contributed to an empirical model of CO 2 speciation for the physi- and chemisorbed fractions. The quantitatively measured T 1 values confirm the presence of CO 2 molecular dynamics on the microsecond, millisecond, and second time scales, strongly supporting the existence of up to three physisorbed CO 2 species with proportions of about 15%, 15%, and 70%, respectively. Our approach takes advantage from using adsorbed 13 C-labeled CO 2 as probe molecules and quantitative cross-polarization magic-angle spinning to study both physi- and chemisorbed CO 2 species, showing that 45% of chemisorbed CO 2 versus 55% of physisorbed CO 2 is formed from the overall confined CO 2 in amine-modified hybrid silicas. A total of six distinct CO 2 environments were identified from which three physisorbed CO 2 were discriminated, coined here as “gas, liquid, and solid-like” CO 2 species. The complex nature of physisorbed CO 2 in the presence and absence of chemisorbed CO 2 species is revealed, shedding light on what fractions of weakly interacting CO 2 are affected upon pore functionalization. This work extends the current knowledge on CO 2 sorption mechanisms providing new clues toward CO 2 sorbent optimization.

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“…In this direction, the calculations based on empirical equations were suggested in [268] where the effects of pore curvature were studied for the adsorption in microporous zeolites. Another help is the application of lattice density functional methods [269] extending the theory from micro–to mesoporous media.…”

Section: Discussion and Outlookmentioning

confidence: 99%

Physical Processes in Polymeric Filters Used for Dialysis

et al. 2019

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The key physical processes in polymeric filters used for the blood purification include transport across the capillary wall and the interaction of blood cells with the polymer membrane surface. Theoretical modeling of membrane transport is an important tool which provides researchers with a quantification of the complex phenomena involved in dialysis. In the paper, we present a dense review of the most successful theoretical approaches to the description of transport across the polymeric membrane wall as well as the cell–polymer surface interaction, and refer to the corresponding experimental methods while studying these phenomena in dialyzing filters.

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The effects of pore geometry on adsorption equilibrium in shale formations and coal-beds: Lattice density functional theory study

Cited by 28 publications

References 34 publications

Measuring and modelling supercritical adsorption of CO2 and CH4 on montmorillonite source clay

Measuring and modelling supercritical adsorption of CO2 and CH4 on montmorillonite source clay

“Hidden” CO₂ in Amine-Modified Porous Silicas Enables Full Quantitative NMR Identification of Physi- and Chemisorbed CO₂ Species

Physical Processes in Polymeric Filters Used for Dialysis

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The effects of pore geometry on adsorption equilibrium in shale formations and coal-beds: Lattice density functional theory study

Cited by 28 publications

References 34 publications

Measuring and modelling supercritical adsorption of CO2 and CH4 on montmorillonite source clay

Measuring and modelling supercritical adsorption of CO2 and CH4 on montmorillonite source clay

“Hidden” CO2 in Amine-Modified Porous Silicas Enables Full Quantitative NMR Identification of Physi- and Chemisorbed CO2 Species

Physical Processes in Polymeric Filters Used for Dialysis

Contact Info

Product

Resources

About

“Hidden” CO₂ in Amine-Modified Porous Silicas Enables Full Quantitative NMR Identification of Physi- and Chemisorbed CO₂ Species