Oil & Gas Geology ›› 2021, Vol. 42 ›› Issue (4): 919-930.doi: 10.11743/ogg20210413

• Petroleum Geology • Previous Articles     Next Articles

Progress of molecular simulation application research in petroleum geochemistry

Meijun Li1,2,3,4(), Xiaoqiang Liu5, Qiuya Han4, Hong Xiao4, Ronghui Fang6, Daxiang He7, Zhiwei Gao4   

  1. 1. State Key Laboratory of Shale Oil and Gas Enrichment Mechanisms and Effective Development, Beijing 102206, China
    2. Key Laboratory of Petroleum Accumulation Mechanisms, SINOPEC, Wuxi, Jiangsu 214126, China
    3. Wuxi Research Institute of Petroleum Geology, Petroleum Exploration and Production Research Institute, SINOPEC, Wuxi, Jiangsu 214216, China
    4. College of Geosciences, China University of Petroleum (Beijing), Beijing 102249, China
    5. College of Chemistry and Environment, Sichuan University of Science&Engineering, Zigong, Sichuan 643000, China
    6. Key Laboratory of Unconventional Oil and Gas Geology, CGS, Beijing 100083, China
    7. Key Laboratory of Exploration Technologies for Oil and Gas Resources (Yangtze University), Ministry of Education, Wuhan, Hubei 430100, China
  • Received:2020-03-02 Online:2021-08-28 Published:2021-08-27

Abstract:

Molecular simulation measures molecular microstructures and calculate macroscopic properties of a given system by using computer modelling technology.It can directly reproduce intermolecular interaction and chemical reaction processes on molecular or even atomic level and is characterized by variable controllability, high operation efficiency, short research cycle, high safety, and so on.The technique has been applied in petroleum geochemistry.This study briefly summarizes the application and progress of molecular simulation in the following aspects: (1) the adsorption behavior of coalbed methane, (2) the adsorption of shale gas and shale oil, (3) the construction of molecular indicators assessing maturity of organic matters, (4) the establishment of molecular markers tracing subsurface petroleum migration orientations; and (5) the mechanisms for hydrocarbon generation and oil cracking in reservoirs.The molecular simulation technique has profound application prospects, and is playing a role of ever-growing significance, particularly in unconventional petroleum exploration and research of hydrocarbon generation mechanism and petroleum migration and accumulation in deep and ultra-deep reservoirs.

Key words: density functional theory (DFT), maturity indicator, hydrocarbon generation mechanism, hydrocarbon migration, shale gas, molecular dynamics(MD) simulation, molecular simulation, petroleum geochemistry

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