Thermal decomposition of Huadian oil shale: Part 2. The role of bonds in the kerogen skeleton chain during pyrolysis evaluated by ReaxFF MD simulations
| Autor: | Xiangxin Han, Mao Mu, Jianhui Tong, Xiaoye Wang |
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| Jazyk: | angličtina |
| Rok vydání: | 2024 |
| Předmět: | |
| Zdroj: | Oil Shale, Vol 41, Iss 4, Pp 309-330 (2024) |
| Druh dokumentu: | article |
| ISSN: | 0208-189X 1736-7492 |
| DOI: | 10.3176/oil.2024.4.05 |
| Popis: | This study successfully applied reactive force field (ReaxFF) molecular dynamic simulations to study the two-stage transformation of kerogen: initially transforming into pyrolytic bitumen and then into final products. It was found that the carbonâoxygen bond in the kerogen skeleton chain breaks first, while further transformation involves significant carbonâcarbon bond breakage. Specifically, carbonâcarbon bond breakage contributes almost 66.7% to pyrolytic bitumen formation, and nearly 80% to the final product formation. In addition, higher heating rates favor higher bond rupture speed and lead to a decline in heteroatoms within shale oil. In summary, this work provides more atomic insights of oil shale kerogen decomposition. |
| Databáze: | Directory of Open Access Journals |
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