分子模拟在油气地球化学中的应用研究进展

doi:10.11743/ogg20210413

Abstract

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

CLC Number:

TE19

Meijun Li, Xiaoqiang Liu, Qiuya Han, Hong Xiao, Ronghui Fang, Daxiang He, Zhiwei Gao. Progress of molecular simulation application research in petroleum geochemistry[J]. Oil & Gas Geology, 2021, 42(4): 919-930.

Figures/Tables 5

References 76

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