Journal
ENERGY SOURCES PART A-RECOVERY UTILIZATION AND ENVIRONMENTAL EFFECTS
Volume 43, Issue 2, Pages 252-265Publisher
TAYLOR & FRANCIS INC
DOI: 10.1080/15567036.2019.1624879
Keywords
Oil shale; kerogen; molecular dynamics simulation; ReaxFF; steam pyrolysis
Funding
- National Key Basic Research Program of China [2014CB744301]
- National Natural Science Foundation of China [51704300]
- Yue Qi Scholar Project, China University of Mining & Technology, Beijing
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The molecular dynamics simulation of steam pyrolysis of Longkou oil shale kerogen revealed that temperature is crucial for product distribution, and adding H2O molecules can disrupt intermolecular interactions, decreasing the average molecular weight of organic molecules. These findings provide valuable insights for the rational use of oil shale.
The product distribution and reaction mechanism of steam pyrolysis of Longkou oil shale kerogen was researched by molecular dynamics simulation. Molecule structural model used in the simulation was constructed according to the analysis results of a series of detection about kerogen extracted from Longkou oil shale. Reactive force field molecular dynamics (ReaxFF MD) was used to simulate both steam pyrolysis and direct pyrolysis process of the kerogen at the temperature of 1600, 2000, 2400 and 2800 K. The results show that temperature is a critical factor affecting product distribution in steam pyrolysis, and 2000 K is a proper set temperature for studying steam pyrolysis via molecular simulation method. Besides that, adding the H2O molecules during steam pyrolysis can form complexes with heterogeneous atoms, thus destroying the intermolecular interactions in kerogen. Moreover, as the hydrogen radicals come from H2O molecules can inhibit cross-linking reactions between small fractions, it can reduce the average molecular weight of organic molecules product. These conclusions could be helpful for rational use of oil shale.
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