Preparation of Organic Concentrate from Green River Oil Shale

Smith, J.W.; Higby, L.W.

doi:10.1021/ac60168a057

Cited by 15 publications

(8 citation statements)

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“…Computational Model and Details. We first chose C 235 H 365 O 25 N 3 S 3 as the total molecular formula of Huadian kerogen, which belongs to the same order of magnitude with Green River oil shale kerogen 106 (molecular formula of C 235 H 397 O 13 N 3 S 5 ) and the kerogen of Li and co-workers 77 (molecular formula of C 243 H 407 N 3 O 25 S 2 ). On the basis of our experimental characterization data, we constructed 12 2D models (S1−S12) of the Huadian kerogen with the number of "grids" ranging from 2 to 13 to examine the relationship between the structural stability of the model and the number of grids (see Figure 1).…”

Section: Methodsmentioning

confidence: 99%

Three-Dimensional Structure of a Huadian Oil Shale Kerogen Model: An Experimental and Theoretical Study

et al. 2015

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The molecular structural information on a kerogen isolated from Huadian oil shale was obtained using solid-state 13 C nuclear magnetic resonance (NMR), X-ray photoelectron spectroscopy (XPS), Fourier transform infrared (FTIR), and X-ray diffraction (XRD) techniques. Then, a series of Huadian kerogen isomers were constructed on the basis of these structural data. The possible carbon skeleton isomer and the substituted position effects of the aromatic ring, aliphatic ether bond, carboxylic acid, and carboxylic acid derivative as well as the quantity of tertiary and quaternary carbons on Huadian kerogen model stability have been systematically studied on the basis of density functional theory (DFT) calculations. For the carbon skeleton isomer, the calculated total energy decreases with the increasing number of the closed annular space (grid), which is constituted by connecting the aliphatic chain to the aromatic cluster or other aliphatic chain. DFT calculations show an about 16.8 kcal mol −1 decrease in total energy for every grid increase when the number of grids increases from 2 to 11. A significant break in the decrease of the total energy has been obtained for an isomer with 11 grids, which means that a proper number of grids (11 grids is appropriate in this paper) in carbon skeleton should be considered for building the chemical structure of Huadian kerogen. For the substituted position effects, aliphatic ether bonding to quaternary carbon, carboxylic acid attaching to secondary carbon, and carboxylic acid derivative bonding to quaternary carbon seem to give a lower energy structure than other connections. Besides, a high quantity of tertiary and quaternary carbons is conducive to a stable model for Huadian kerogen. The aromatic cluster dispersed distribution also makes a contribution to improve the stability of the model. According to these results, we proposed a relatively stable Huadian kerogen three-dimensional (3D) model. Moreover, this 3D model was testified reasonablely through the match between calculated and experimental 13 C NMR spectra.

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Section: Methodsmentioning

confidence: 99%

Three-Dimensional Structure of a Huadian Oil Shale Kerogen Model: An Experimental and Theoretical Study

et al. 2015

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“…The traditional experimental approaches to extract kerogen from oil shale include differential wettability, sink-float separations, chemical methods and pyrolysis [1,[4][5][6][7][8]. Differential wettability methods are based on the principle of differential wetting of kerogen and minerals.…”

Section: Introductionmentioning

confidence: 99%

Extraction of kerogen from oil shale with supercritical carbon dioxide: Molecular dynamics simulations

Xue

et al. 2016

The Journal of Supercritical Fluids

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“…The oil agglomeration method relies on selective wetting of kerogen particles by an oily paste material such as hexadecane (see also Himus and Basak, 1949;Robinson, 1969;Smith and Higby, 1960). There are disadvantages to this technique, however, which include (1) rejection of organic compounds (leading to low recovery of the kerogen) and (2) the possibility of kerogen fractionation along with mineral rejection.…”

Section: Isolationmentioning

confidence: 99%

Kerogen

Speight¹

2012

Shale Oil Production Processes

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Preparation of Organic Concentrate from Green River Oil Shale

Cited by 15 publications

References 4 publications

Three-Dimensional Structure of a Huadian Oil Shale Kerogen Model: An Experimental and Theoretical Study

Three-Dimensional Structure of a Huadian Oil Shale Kerogen Model: An Experimental and Theoretical Study

Extraction of kerogen from oil shale with supercritical carbon dioxide: Molecular dynamics simulations

Kerogen

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