Research on type I kerogen molecular simulation and docking between kerogen and saturated hydrocarbon molecule during oil generation
文献类型：期刊论文
| 作者 | Liang, Tian1,2,4; Zhan, Zhao-Wen1,2; Zou, Yan-Rong1,2; Lin, Xiao-Hui3; Shan, Yun1,2,4; Perg, Ping'an1,2,4 |
| 刊名 | CHEMICAL GEOLOGY
 |
| 出版日期 | 2023-02-05 |
| 卷号 | 617页码:10 |
| 关键词 | Type I kerogen Molecular structure Saturated hydrocarbon Gibbs free energy Hydrocarbon expulsion |
| ISSN号 | 0009-2541 |
| DOI | 10.1016/j.chemgeo.2022.121263 |
| 英文摘要 | The interaction between kerogen and hydrocarbons is of great importance in the study of petroleum migration and reservoirs. In this study, type I kerogen was collected from Xinjiang Province, China and laboratory thermal maturation was used to investigate changes in the chemical structure of kerogen during hydrocarbon generation. A series of 2D and 3D kerogen molecular models were established with an increase in maturity, and the Gibbs free energy was calculated for the interacting kerogen and the selected free hydrocarbons. Based on the changes in kerogen structure, we found that during condensation reactions, protonated and branched aromatic carbon is continuously transformed into bridgehead aromatic carbon. fH a', fB a', fS a' and fO a' were proposed to evaluate this phenomenon. In addition, molecular docking was successfully applied to petroleum geochemistry. The results of the molecular docking indicated that both molecular size and relative proportion of methyl groups could affect the binding energy between geological organic matters. Therefore, kerogen might adsorb higher masses of n-C15 to n-C20 and isomers with more methyl groups. This study introduces the method of molecular docking into the research of oil and gas geological and it provides a new way for the selective adsorption phenomenon of solid-liquid organic matter interaction. And this research has important implications for method on oil migration and geochemical molecular simulation techniques. |
| WOS研究方向 | Geochemistry & Geophysics |
| 语种 | 英语 |
| WOS记录号 | WOS:000904723400001 |
| 源URL | [http://ir.gig.ac.cn/handle/344008/71356]  |
| 专题 | 有机地球化学国家重点实验室 |
| 通讯作者 | Zou, Yan-Rong |
| 作者单位 | 1.Guangzhou Inst Geochem, State Key Lab Organ Geochem, Guangzhou 510640, Peoples R China 2.CAS Ctr Excellence Deep Earth Sci, Guangzhou 510640, Peoples R China 3.Wuxi Res Inst Petr Geol, Petr Explorat & Prod Res Inst, SINOPEC, Wuxi 214126, Peoples R China 4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liang, Tian,Zhan, Zhao-Wen,Zou, Yan-Rong,et al. Research on type I kerogen molecular simulation and docking between kerogen and saturated hydrocarbon molecule during oil generation[J]. CHEMICAL GEOLOGY,2023,617:10. |
| APA | Liang, Tian,Zhan, Zhao-Wen,Zou, Yan-Rong,Lin, Xiao-Hui,Shan, Yun,&Perg, Ping'an.(2023).Research on type I kerogen molecular simulation and docking between kerogen and saturated hydrocarbon molecule during oil generation.CHEMICAL GEOLOGY,617,10. |
| MLA | Liang, Tian,et al."Research on type I kerogen molecular simulation and docking between kerogen and saturated hydrocarbon molecule during oil generation".CHEMICAL GEOLOGY 617(2023):10. |
入库方式： OAI收割
来源：广州地球化学研究所
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