Molecular Dynamics Simulation Study on the Occurrence of Shale Oil in Hybrid Nanopores
The molecular dynamics simulation was used to simulate the influence of the composite wall stacking effect on shale oil occurrence. The kerogen-illite heterogeneous wall pore model was established to study the effects of temperature, pore size, and wall component ratio on the adsorption ratio and di...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-01-01
|
| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/29/2/312 |
| _version_ | 1827369506112012288 |
|---|---|
| author | Yujia Fang Zhongxiao Li Erlong Yang Mingyu Sha Shuling Song |
| author_facet | Yujia Fang Zhongxiao Li Erlong Yang Mingyu Sha Shuling Song |
| author_sort | Yujia Fang |
| collection | DOAJ |
| description | The molecular dynamics simulation was used to simulate the influence of the composite wall stacking effect on shale oil occurrence. The kerogen-illite heterogeneous wall pore model was established to study the effects of temperature, pore size, and wall component ratio on the adsorption ratio and diffusion capacity of shale oil. The calculation results show that the fluid density distribution in the hybrid nanopore is not uniform. When the pore size increases, the proportion of the first adsorption layer to the total adsorption amount decreases rapidly, and the phenomenon of the “solid-like layer” of shale oil in small pores is more obvious. In addition, increases in temperature have little effect on the density peak of the first adsorption layer. With increases in organic matter content in the shale pore model, the diffusion coefficient of fluid decreases gradually, along with adsorption capacity. The influence of the irregular arrangement of kerogen molecules on the adsorption of shale oil is greater than the influence of surface roughness caused by illite on the adsorption. |
| first_indexed | 2024-03-08T09:50:15Z |
| format | Article |
| id | doaj.art-dced694df61f4f5090bc70f5c01b3ec8 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-08T09:50:15Z |
| publishDate | 2024-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-dced694df61f4f5090bc70f5c01b3ec82024-01-29T14:07:27ZengMDPI AGMolecules1420-30492024-01-0129231210.3390/molecules29020312Molecular Dynamics Simulation Study on the Occurrence of Shale Oil in Hybrid NanoporesYujia Fang0Zhongxiao Li1Erlong Yang2Mingyu Sha3Shuling Song4Key Laboratory of Enhanced Oil & Gas Recovery, Ministry of Education, Northeast Petroleum University, Daqing 163318, ChinaKey Laboratory of Enhanced Oil & Gas Recovery, Ministry of Education, Northeast Petroleum University, Daqing 163318, ChinaKey Laboratory of Enhanced Oil & Gas Recovery, Ministry of Education, Northeast Petroleum University, Daqing 163318, ChinaNo. 8 Operation Area of No. 1 Oil Production Plant, Daqing Oilfield Co., Ltd., Daqing 163255, ChinaSan Ji Branch of Sinopec Oilfield Equipment Corporation, Wuhan 430040, ChinaThe molecular dynamics simulation was used to simulate the influence of the composite wall stacking effect on shale oil occurrence. The kerogen-illite heterogeneous wall pore model was established to study the effects of temperature, pore size, and wall component ratio on the adsorption ratio and diffusion capacity of shale oil. The calculation results show that the fluid density distribution in the hybrid nanopore is not uniform. When the pore size increases, the proportion of the first adsorption layer to the total adsorption amount decreases rapidly, and the phenomenon of the “solid-like layer” of shale oil in small pores is more obvious. In addition, increases in temperature have little effect on the density peak of the first adsorption layer. With increases in organic matter content in the shale pore model, the diffusion coefficient of fluid decreases gradually, along with adsorption capacity. The influence of the irregular arrangement of kerogen molecules on the adsorption of shale oil is greater than the influence of surface roughness caused by illite on the adsorption.https://www.mdpi.com/1420-3049/29/2/312shale oiloccurrence stateillitekerogennanometer pore |
| spellingShingle | Yujia Fang Zhongxiao Li Erlong Yang Mingyu Sha Shuling Song Molecular Dynamics Simulation Study on the Occurrence of Shale Oil in Hybrid Nanopores Molecules shale oil occurrence state illite kerogen nanometer pore |
| title | Molecular Dynamics Simulation Study on the Occurrence of Shale Oil in Hybrid Nanopores |
| title_full | Molecular Dynamics Simulation Study on the Occurrence of Shale Oil in Hybrid Nanopores |
| title_fullStr | Molecular Dynamics Simulation Study on the Occurrence of Shale Oil in Hybrid Nanopores |
| title_full_unstemmed | Molecular Dynamics Simulation Study on the Occurrence of Shale Oil in Hybrid Nanopores |
| title_short | Molecular Dynamics Simulation Study on the Occurrence of Shale Oil in Hybrid Nanopores |
| title_sort | molecular dynamics simulation study on the occurrence of shale oil in hybrid nanopores |
| topic | shale oil occurrence state illite kerogen nanometer pore |
| url | https://www.mdpi.com/1420-3049/29/2/312 |
| work_keys_str_mv | AT yujiafang moleculardynamicssimulationstudyontheoccurrenceofshaleoilinhybridnanopores AT zhongxiaoli moleculardynamicssimulationstudyontheoccurrenceofshaleoilinhybridnanopores AT erlongyang moleculardynamicssimulationstudyontheoccurrenceofshaleoilinhybridnanopores AT mingyusha moleculardynamicssimulationstudyontheoccurrenceofshaleoilinhybridnanopores AT shulingsong moleculardynamicssimulationstudyontheoccurrenceofshaleoilinhybridnanopores |