分子动力学模拟在页岩油开采中的研究现状

Current Status of Molecular Dynamics Simulation in Shale Oil Extraction

摘要: 页岩油作为重要的非常规能源，其高效开发对缓解能源压力至关重要。然而，页岩储层纳米孔隙结构复杂、流体多相多组分共存等特性，导致传统宏观理论难以揭示其流动规律，分子动力学模拟成为研究纳米尺度运移机制的关键手段。当前研究已在页岩油纳米孔隙结构建模、吸附行为及CO₂驱替过程模拟等方面取得进展，发现孔隙尺寸、矿物类型及流体组分对页岩油赋存状态和流动特性有显著影响。但仍存在复杂矿物表面相互作用表征精度不足、纳米孔隙边界条件适配性差、多组分流体相行为微观机制认识不清等问题。未来需聚焦专用力场开发、动态边界条件优化、多组分输运机制解析及多尺度耦合平台构建，通过实验数据与模拟方法协同，提升分子动力学模拟对页岩油开采中微观机理的阐释能力，为储层改造和提高采收率技术提供理论支撑。

Abstract: As an important unconventional energy source, the efficient development of shale oil is crucial for alleviating energy pressure. However, the complex nanoporous structure and multiphase, multi-component fluid coexistence of shale reservoirs make it difficult for traditional macroscopic theories to reveal their flow laws. Molecular dynamics simulation has become a key means to study nanoscale transport mechanisms. Current research has made progress in shale oil nanoporous structure modeling, adsorption behavior, and CO₂ displacement process simulation, finding that pore size, mineral type, and fluid composition have a significant impact on the occurrence state and flow characteristics of shale oil. However, problems still exist, such as insufficient accuracy in characterizing complex mineral surface interactions, poor adaptability of nanoporous boundary conditions, and unclear understanding of the microscopic mechanisms of multi-component fluid phase behavior. Future research should focus on developing dedicated force fields, optimizing dynamic boundary conditions, analyzing multi-component transport mechanisms, and constructing multi-scale coupling platforms. By combining experimental data with simulation methods, we can enhance the ability of molecular dynamics simulations to elucidate the microscopic mechanisms of shale oil extraction, providing theoretical support for reservoir stimulation and enhanced oil recovery technologies.