Experimental and computational studies on the average molecular structure of Chinese Huadian oil shale kerogen

Molecular model and ReaxFF molecular dynamics simulation of coal vitrinite pyrolysis

“…After being designated a target density, the system with vitrinite was executed with molecular mechanics calculation to obtain the optimal geometry configuration. The relationship between the total potential energy and its corresponding density was obtained [42]. The MD simulation is in quantitative accordance with experimental data.…”

Identifying the reaction mechanism of oil-shale self-heating retorting by thermal analysis techniques

“…The strongest peak at 1033 cm À1 , the bands of low wavenumbers at 797, 694, 532 and 469 cm À1 as well as the bands near 3620 and 3710 cm À1 are all attributed to mineral matter, such as the OH stretching in kaolinite and Si-O bond [33]. The main bands associated with kerogen are at 2923 and 2851 cm À1 and they are attributed to the characteristic peaks of aliphatic C-H bonds [18][19][20]33], indicating that the kerogen mainly consists of aliphatic alkyl groups [34]. It can be seen from Fig.…”

Evaluation of the porous structure of Huadian oil shale during pyrolysis using multiple approaches

“…The expected H/C atomic ratio of the semicoke is 0.4-0.5, which gives it a grain density of 1.4-1.5 g/cc compared to 1.0-1.05 for the starting kerogen. Ru et al [39] reported the density of the Huadian kerogen is 0.95 g/cc, Sun et al [20] tested the density of Huadian oil shale is 1.57 g/cc. Using 0.95 g/ cc for kerogen, 2.73 g/cc for minerals, and 1.57 g/cc for oil shale, one would expect the generated porosity to be 48.88% (The initial kerogen volume fraction is 65.17%.).…”