分子模拟在油气地球化学中的应用研究进展

分子模拟采用计算机模拟技术测定分子微观结构、计算体系宏观性质，可以直观再现基于分子和原子水平的不同分子之间的相互作用及化学反应过程，具有研究变量可控、效率高、周期短和安全性高等优点，现已逐渐应用于油气地球化学研究领域。系统总结了分子模拟技术在煤层气吸附机理、页岩气和页岩油吸附、有机质热成熟度评价分子地球化学指标构建、石油运移方向示踪分子地球化学指标建立、有机质生烃及油藏中原油裂解机理等主要领域的研究进展。分子模拟技术具有广阔的应用前景，将在页岩油气等非常规油气勘探、深层-超深层有机质生烃机理、油气运移和成藏等研究领域发挥越来越重要的作用。

Progress of molecular simulation application research in petroleum geochemistry

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.