Simulation of the interaction of methane, carbon dioxide and coal

Nie, Baisheng; Wang, Longkang; Li, Xiangchun; Wang, Chao; Li, Li

doi:10.1016/j.ijmst.2013.11.007

Cited by 22 publications

(21 citation statements)

References 5 publications

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“…Graphene, or a single layer of carbon rings, was often used as a simplified model for coal in previous studies [5,9,35]. In this work, CH 4 and H 2 O adsorptions on graphene were tested in order to validate our computational methods, as well as to provide a baseline for the binding affinity to CH 4 and H 2 O.…”

Section: Ch 4 and H 2 O Adsorption On Graphenementioning

confidence: 99%

A Multi-Scale Modeling of CH4 and H2O Adsorption on Coal Molecules and the Water Blocking Effect in Coalbed Methane Extraction

Yang¹,

Li³

et al. 2019

Applied Sciences

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Coalbed methane (CBM) is of great economic value. However, at the same time, CBM is facing a multitude of technological challenges. The water blocking effect (WBE) is one of the physical effects that controls the production of CBM. To alleviation WBE, it is necessary to study its mechanisms at the molecular level. In this study, we used a combined first-principles calculation and molecular simulation approach to investigate the adsorption and diffusion of both methane and water in coal. The results suggest that water does not compete with methane in the adsorption on coal surfaces, yet the presence of water significantly slows down the diffusion of methane within the micropores of coal. This work not only explains the fundamental mechanisms of the WBE but also provides a simulation framework for building strategies to alleviate WBE.

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Section: Ch 4 and H 2 O Adsorption On Graphenementioning

confidence: 99%

A Multi-Scale Modeling of CH4 and H2O Adsorption on Coal Molecules and the Water Blocking Effect in Coalbed Methane Extraction

Yang¹,

Li³

et al. 2019

Applied Sciences

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“…For instance, from infrared studies at 173 K utilizing silica (quartz) and alumina, which contain oxygen groups on the surface, one research group found that the C-H vibrational of methane shifted to lower energies as a result of bonding to the surface, most probably due to surface distributed -OH since their frequencies also were shifted lower [19,20]. In addition, quantum chemistry density functional theory applied to surface molecules of anthracite in coal has shown that methane is preferentially absorbed in the hydroxylcontaining side of the side chain, but less favorably at the position of the benzene ring [21].…”

Section: Characterization Of the Soot Materialsmentioning

confidence: 99%

In-situ neutron imaging of hydrogenous fuels in combustion generated porous carbons under dynamic and steady state pressure conditions

Ossler

Santodonato

Bilheux

2017

Carbon

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We report results from experiments where we characterize the surface properties of soot particles interacting with high-pressure methane. We find considerable differences in behavior of the soot material between static and dynamic pressure conditions that can be explained by multiscale correlations in the dynamics, from the micro to macro of the porous fractal-like carbon matrix. The measurements were possible utilizing cold neutron imaging of methane mixed with combustion generated carbon (soot) inside steel cells. The studies were performed under static and dynamic pressure conditions in the range 10-90 bar, and are of interest for applications of energy storage of hydrogenous fuels. The very high cross sections for neutrons compared to hard X-ray photons, enabled us to find considerable amounts of native hydrogen in the soot and to see and quantify the presence of hydrogen atoms in the carbon soot matrix under different pressure conditions. This work lays the base for more detailed in-situ investigations on the interaction of porous carbon materials with hydrogen in practical environments for hydrogen and methane storage.

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“…At present, the explanation of the coal spontaneous combustion mechanism based on coal-oxygen compound theory has been widely recognized by scholars in various countries. − According to the theory, coal is composed of a variety of aliphatic hydrocarbons, aromatic compounds, microcrystalline graphite chips, and active groups, and its physical and chemical properties are mainly determined by active groups. − The spontaneous combustion process of coal is as follows: oxygen first physically adsorbs on the surface of coal molecules and diffuses in the pores, and then it chemically adsorbs with active groups to lead to chemical reactions. There are many kinds of active groups in coal, including aliphatic hydrocarbon functional groups, oxygen containing functional groups, sulfur containing functional groups, and nitrogen containing functional groups.…”

Section: Introductionmentioning

confidence: 99%

Quantum Chemical Calculation of Original Aldehyde Groups Reaction Mechanism in Coal Spontaneous Combustion

et al. 2020

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Oxygen functional groups play a key role in the process of coal spontaneous combustion, and aldehyde groups are one of the main oxygen functional groups, but their reaction pathways are still unclear. Based on the quantum chemical calculation method, this study used the density functional theory (DFT) of Gaussian software to explore the oxidation and self-reaction pathways of aldehyde groups in the process of coal spontaneous combustion. The Ph–CH2–CHO was selected as the characterization of a coal molecule containing the aldehyde group, and the results showed that the C–H bonds of the aldehyde groups formed by s–sp2 hybridization are the active sites. During the oxidation reaction process, the hydrogen atoms in aldehyde groups can be captured by oxygen to generate the −·CO free radicals. The enthalpy change and activation energy of the reaction are 136.87 and 149.53 kJ/mol, respectively, indicating that the reaction can occur in the middle and later stage of coal spontaneous combustion (70–200 °C), which can greatly enhance the self-heating of the reaction system. During the self-reaction process, aldehyde groups can react with the −·CH2 free radicals and the ·OH free radicals, and both reactions can generate the −·CO free radicals, but the thermal effects are not obvious. The activation energies of the two reactions are 63.76 and 22.23 kJ/mol, respectively, which indicates that the former can occur in the middle stage of coal spontaneous combustion (30–70 °C) and the latter can occur in the initial stage of coal spontaneous combustion (room temperature). One part of the generated −·CO free radicals will directly undergo decarbonylation to generate CO, and the enthalpy change and activation energy are 9.62 and 37.69 kJ/mol, respectively. This reaction can be regarded as the main source of CO in the initial stage of coal spontaneous combustion (room temperature). Another part of the generated −·CO free radicals can adsorb free O atoms to generate the −COO· free radicals and undergo a decarboxylation reaction to generate CO2. The total enthalpy change and activation energy of these reactions are 6.12 and 73.11 kJ/mol, respectively, which can occur in the middle stage of coal spontaneous combustion (30–70 °C). The results can be helpful to the study of coal spontaneous combustion mechanism.

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Simulation of the interaction of methane, carbon dioxide and coal

Cited by 22 publications

References 5 publications

A Multi-Scale Modeling of CH4 and H2O Adsorption on Coal Molecules and the Water Blocking Effect in Coalbed Methane Extraction

A Multi-Scale Modeling of CH4 and H2O Adsorption on Coal Molecules and the Water Blocking Effect in Coalbed Methane Extraction

In-situ neutron imaging of hydrogenous fuels in combustion generated porous carbons under dynamic and steady state pressure conditions

Quantum Chemical Calculation of Original Aldehyde Groups Reaction Mechanism in Coal Spontaneous Combustion

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