Structure of Green River oil shale kerogen

Trewhella, Martin J.; Poplett, I.J.F.; Grint, Alan

doi:10.1016/0016-2361(86)90046-3

Cited by 109 publications

(20 citation statements)

References 11 publications

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“…The OCFGs in coal are divided into carbonyl, carboxyl, hydroxyl (phenolic hydroxyl), ether oxygen, methoxy, and other types. Van Krevelen demarcates OCFGs in coal into hydroxyl (phenolic hydroxyl), carboxyl, methoxy, carbonyl and inactive oxygen [38]. The OCFGs in coal can be obtained by studying the solvent extraction of coal or depolymerization products through pyrolysis, hydrolysis, oxidation, and other processes.…”

Section: Calculation Of Oxygen-containing Functional Group Contentmentioning

confidence: 99%

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Fine Characterization of the Macromolecular Structure of Huainan Coal Using XRD, FTIR, 13C-CP/MAS NMR, SEM, and AFM Techniques

Zhang

et al. 2020

Molecules

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Research on the composition and structure of coal is the most important and complex basic research in the coal chemistry field. Various methods have been used to study the structure of coal from different perspectives. However, due to the complexity of coal and the limitations of research methods, research on the macromolecular structure of coal still lacks systematicness. Huainan coalfield is located in eastern China and is the largest coal production and processing base in the region. In this study, conventional proximate analysis and ultimate analysis, as well as advanced instrumental analysis methods, such as Fourier transform infrared spectroscopy (FITR), X-ray diffraction (XRD), 13C-CP/MAS NMR, and other methods (SEM and AFM), were used to analyze the molecular structure of Huainan coal (HNC) and the distribution characteristics of oxygen in different oxygen-containing functional groups (OCFGs) in an in-depth manner. On the basis of SEM observation, it could be concluded that the high-resolution morphology of HNC’s surface contains pores and fractures of different sizes. The loose arrangement pattern of HNC’s molecular structure could be seen from 3D AFM images. The XRD patterns show that the condensation degree of HNC’s aromatic ring is low, and the orientation degree of carbon network lamellae is poor. The calculated ratio of the diameter of aromatic ring lamellae to their stacking height (La/Lc = 1.05) and the effective stacking number of aromatic nuclei (Nave = 7.3) show that the molecular space structure of HNC is a cube formed of seven stacked aromatic lamellae. The FTIR spectra fitting results reveal that the aliphatic chains in HNC’s molecular structure are mainly methyne and methylene. Oxygen is mainly –O–, followed by –C=O, and contains a small amount of –OH, the ratio of which is about 8:1:2. The molar fraction of binding elements has the approximate molecular structure C100H76O9N of organic matter in HNC. The results of the 13C NMR experiments show that the form of aromatic carbon atoms in HNC’s structure (the average structural size Xb of aromatic nucleus = 0.16) is mainly naphthalene with a condensation degree of 2, and the rest are aromatic rings composed of benzene rings and heteroatoms. In addition, HNC is relatively rich in ≡CH and –CH2– structures.

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Section: Calculation Of Oxygen-containing Functional Group Contentmentioning

confidence: 99%

“…The 13 C-CP/MAS NMR spectrum of HNC is shown in Figure 8. According to the research results of Trewhella et al [38], the structural assignment of chemical shifts in the spectrogram is listed in Table 4. The spectral peak parameters obtained by PeakFit software in different chemical shift intervals are also listed in Table 4.…”

Section: Nmr Characteristics Of Hncmentioning

confidence: 99%

Fine Characterization of the Macromolecular Structure of Huainan Coal Using XRD, FTIR, 13C-CP/MAS NMR, SEM, and AFM Techniques

Zhang

et al. 2020

Molecules

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“…The atomic number ratio from the Bulianta coal sample was shown in Table 2. According to the chemical shift attribution of the 13 C-NMR spectrum, the obtained spectrum was fitted with peak fitting by the Origin software, and the 12 structural parameters of Bulianta coal were obtained [22,23], as shown in Table 3. The ratio of bridged aromatic carbon ( f B a ) to surrounding carbon ( f H a + f P a + f S a ) was defined as X BP , which had important reference value for determining the type and quantity of aromatic rings in coal [20].…”

Section: Conventional Analysismentioning

confidence: 99%

Construction of Molecular Model and Adsorption of Collectors on Bulianta Coal

et al. 2020

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To study the effects of different oxygen functional groups on the quality of flotation clean low-rank coal, two kinds of collectors with different oxygen-containing functional groups, methyl laurate, and dodecanol, were selected and their flotation behaviors were investigated. The Bulianta coal was the typical sub-bituminous coal in China, and the coal molecular model of which was constructed based on proximate analysis, ultimate analysis, 13C-NMR, and XPS. The chemical structure model of the coal molecule was optimized, and the periodic boundary condition was added via the method of molecular dynamics methods. The different combined systems formed by collectors, water, and a model surface of Bulianta coal have been studied using molecular dynamics simulation. The simulation results of dodecanol and methyl laurate on the surface of Bulianta coal show that dodecanol molecules are not evenly adsorbed on the surface of coal, and have higher adsorption capacity near carboxyl and hydroxyl groups, but less adsorption capacity near carbonyl and ether bonds. Methyl laurate can completely cover the oxygen-containing functional groups on the coal surface. Compared with dodecanol, methyl laurate can effectively improve the hydrophobicity of the Bulianta coal surface, which is consistent with the results of the XPS test and the flotation test.

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“…The hydrocarbon material in shale is primarily kerogen, a high molecular weight organic material insoluble in most solvents. Trewhella et al (1986) have reported from analysis of Green River (Colorado) shale that there are about four aliphatic chains present in 100 carbon atoms of kerogen and that the average hydrocarbon chain length per terminal methyl group is 6.5. The aromatic content indicated an average of three single rings (benzenelike) or two fused rings (naphthalenelike) per 100 carbon atoms.…”

Section: Shale Properties and Sample Preparationmentioning

confidence: 99%

Dynamic behavior of supercritical extraction of kerogen from shale

Triday¹,

Smith²

1988

AIChE Journal

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A model is presented for the supercritical reaction-extraction of a solid component from a bed of porous particles through which the solvent flows. Accounted for are reaction at an intraparticle position, pore diffusion, interphase mass and heat transfer, and flow in a differential reactor. The behavior of the bed is dynamic since both temperature and concentration of extractable solid vary with time.The model is compared with experimental data for the extraction with toluene of kerogen from a bed of Colorado shale particles. Curves of effluent bitumen concentration vs. time were measured and fitted with predicted curves to evaluate three parameters: preexponential factor and activation energy for the conversion of insoluble kerogen to soluble bitumen, and the diffusivity of toluene at the critical point. The predicted curves agreed well with the experimental results and gave reasonable values for the parameters. Rates of reaction-extraction as well as extraction curves exhibited a sharp dip as the reactor was heated through the critical temperature.

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Structure of Green River oil shale kerogen

Cited by 109 publications

References 11 publications

Fine Characterization of the Macromolecular Structure of Huainan Coal Using XRD, FTIR, 13C-CP/MAS NMR, SEM, and AFM Techniques

Fine Characterization of the Macromolecular Structure of Huainan Coal Using XRD, FTIR, 13C-CP/MAS NMR, SEM, and AFM Techniques

Construction of Molecular Model and Adsorption of Collectors on Bulianta Coal

Dynamic behavior of supercritical extraction of kerogen from shale

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