Examination of adsorption behaviors of carbon dioxide and methane in oxidized coal seams

Wang, Shuai; Hu, Yu; Yang, Xuesong; Liu, Guodong; He, Yurong

doi:10.1016/j.fuel.2020.117599

Cited by 34 publications

(16 citation statements)

References 25 publications

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“…10,14 SongWang et al investigated the effect of the oxygen functionalities to demonstrate the importance of the heteroatom effect on the CO 2 adsorption. 19 Our previous study investigated the importance of the heteroatom in the self-aggregation of the model asphaltene, indicating that asphaltene heteroatoms can change the asphaltene inclination to self-aggregation and change the electronic structure and solubility parameters. 20 Moreover, in this study, the effect of the NH group is investigated on the CO 2 adsorption on the model coal-derived asphaltene.…”

Section: Introductionmentioning

confidence: 99%

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Effect of the Pyrrolic Nitrogen Functional Group in the Selective Adsorption of CO₂: GCMC, MD, and DFT Studies

et al. 2021

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In this paper, the pyrrolic nitrogen functional group’s presence is investigated in the selective adsorption of CO2. The grand canonical Monte Carlo (GCMC), molecular dynamics (MD), and density functional theory (DFT) were used for this study’s goal. GCMC was used to calculate adsorption isotherms, selectivity, and isosteric heats. MD was used to calculate the radial distribution function (RDF) and diffusion. Reactivity parameters, electrostatic potential (ESP), reduced density gradient (RDG), and independent gradient model (IGM) were calculated using DFT. Adsorption isotherms, selectivity, and isosteric heats demonstrated that the NH group caused the selective adsorption of CO2 among CH4, CO, and N2 gases. The adsorption quantities for CO2, CH4, CO, and N2 are 4.77, 2.65, 2.38, and 2.09 average loading (per cell), respectively, at 10 MPa and 298 K. Furthermore, the thermodynamic parameters and Henry’s constant were calculated, indicating that CO2 adsorption is more dependent on temperature than that of other gases. RDF results showed an effective interaction between oxygen and carbon of CO2 and hydrogen and nitrogen of NH, respectively. Additionally, ESP results revealed that the NH group changed the electron’s density in the molecule surface, causing a more vital interaction between CO2 and NH, confirming the RDG and IGM results.

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Section: Introductionmentioning

confidence: 99%

“…Also, CO 2 -ECBM is more efficient in low-rank coals. Moreover, other researchers have reported the influences of functional groups on the competitive adsorption of CO 2 on coal. , SongWang et al investigated the effect of the oxygen functionalities to demonstrate the importance of the heteroatom effect on the CO 2 adsorption …”

Section: Introductionmentioning

confidence: 99%

Effect of the Pyrrolic Nitrogen Functional Group in the Selective Adsorption of CO₂: GCMC, MD, and DFT Studies

et al. 2021

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“…Ranathunga, A.S experimentally studied the CO 2 -ECBM potential of low-rank coal under different CO 2 injection conditions at mesoscale [5]. Wang [6] studied the adsorption and diffusion behaviors of CH 4 and CO 2 in coal seams by molecular simulation. Prusty, B.K [7] studied and evaluated the effect of CO 2 injection on coalbed methane production and CO 2 storage potential by using coal samples from three different coal seams and considered that CO 2 injection has different enhanced gas recovery patterns for different coal seams.…”

Section: Introductionmentioning

confidence: 99%

Experimental Investigation on Strain Changes during CO2 Adsorption of Raw Coal Sample: Temperature and Effective Stress

Wang

Zhang

et al. 2021

Energies

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Through laboratory simulation experiments, this paper studies the influence of different temperature and stress conditions on strain changes of raw coal samples induced by the CO2 adsorption with tri-axial creep-seepage and adsorption-desorption experimental system. Comparing and analyzing the experimental results, the study shows that: (1) within a certain time, the axial and radial strain of the raw coal sample induced by CO2 adsorption both show a growing trend as the adsorption time increases and the strain of the raw coal sample for CO2 adsorption is obvious anisotropy; (2) at the same point in time, the greater the axial effective stress, the smaller the axial strain increasing rate of the loaded coal sample during CO2 adsorption process and the smaller the value of axial deformation; (3) during the adsorption process, the volume strain of raw coal sample decreases with the increasing of temperature, namely, the adsorption capacity of raw coal sample decreases with the increasing of temperature.

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“…With the continuous development of molecular simulation technology, it has become important to use molecular simulation to analyze microscopic interactions between molecules. 25 − 28 The present work combines molecular simulation and experiments to study the effect of surfactant (DTAB) on the migration of water molecules in the pores of lignite.…”

Section: Introductionmentioning

confidence: 99%

“…The microscopic interactions at the molecular level are not yet clear, and conclusions on the effect of surfactants on lignite pores are derived from experiments. With the continuous development of molecular simulation technology, it has become important to use molecular simulation to analyze microscopic interactions between molecules. − The present work combines molecular simulation and experiments to study the effect of surfactant (DTAB) on the migration of water molecules in the pores of lignite.…”

Section: Introductionmentioning

confidence: 99%

Effect of Dodecyl Trimethyl Ammonium Bromide on the Migration of Water Molecules in the Pores of Lignite: An Experimental and Molecular Simulation Study

2020

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Molecular dynamics simulations and experiments were used to study the influence of dodecyl trimethyl ammonium bromide (DTAB) on the migration of water molecules in the pores of lignite. To simulate the accuracy, 13 C NMR was used to confirm the structure of Shengli lignite. It was found through adsorption experiments that DTAB reduces the specific surface area and pore volume of lignite. Molecular simulations indicate that the lignite and water molecules are primarily connected by hydrogen bonding. DTAB impedes the movement of water molecules in the pores of lignite and the storage space of compressed water molecules. Water molecules are mainly present in the pores of lignite in a posture parallel to the XOY plane, which facilitates the formation of hydrogen-bonding networks. However, this also leads to a decrease in the mobility of water molecules. Experimental and simulation results show that DTAB can enter lignite pores, reducing the water absorption in lignite. This is highly significant for the processing and utilization of lignite.

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Examination of adsorption behaviors of carbon dioxide and methane in oxidized coal seams

Cited by 34 publications

References 25 publications

Effect of the Pyrrolic Nitrogen Functional Group in the Selective Adsorption of CO₂: GCMC, MD, and DFT Studies

Effect of the Pyrrolic Nitrogen Functional Group in the Selective Adsorption of CO₂: GCMC, MD, and DFT Studies

Experimental Investigation on Strain Changes during CO2 Adsorption of Raw Coal Sample: Temperature and Effective Stress

Effect of Dodecyl Trimethyl Ammonium Bromide on the Migration of Water Molecules in the Pores of Lignite: An Experimental and Molecular Simulation Study

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Examination of adsorption behaviors of carbon dioxide and methane in oxidized coal seams

Cited by 34 publications

References 25 publications

Effect of the Pyrrolic Nitrogen Functional Group in the Selective Adsorption of CO2: GCMC, MD, and DFT Studies

Effect of the Pyrrolic Nitrogen Functional Group in the Selective Adsorption of CO2: GCMC, MD, and DFT Studies

Experimental Investigation on Strain Changes during CO2 Adsorption of Raw Coal Sample: Temperature and Effective Stress

Effect of Dodecyl Trimethyl Ammonium Bromide on the Migration of Water Molecules in the Pores of Lignite: An Experimental and Molecular Simulation Study

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Effect of the Pyrrolic Nitrogen Functional Group in the Selective Adsorption of CO₂: GCMC, MD, and DFT Studies

Effect of the Pyrrolic Nitrogen Functional Group in the Selective Adsorption of CO₂: GCMC, MD, and DFT Studies