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中文摘要：
利用分子动力学模拟方法研究页岩有机质孔缝内液态烷烃赋存状态。基于OPLS（Optimized Potentials for Liquid Simulation）力场模拟计算了烷烃在不同温度和压力条件下的密度,并与实验值比较,验证了该方法的有效性。在此基础上,以正庚烷为例分析了油藏条件下有机质孔缝内烷烃赋存的基本特征,并探讨了缝宽、有机质成熟度、烷烃碳链长度以及同分异构体对其赋存的影响。结果表明：1烷烃在有机质孔缝内的密度分布并非均匀,而是呈现周期性的波动;2在靠近固体壁面处烷烃会形成＂类固体＂层,其密度约为游离态流体密度的1.9~2.7倍;3液态烷烃在有机质孔缝内主要发生多层吸附,每个吸附层的厚度约为0.48 nm,吸附层的数目受缝宽和流体组分影响。实例模拟分析表明,原油在有机质孔缝内以吸附态形式存在的比例为18.2%。
英文摘要：
Molecular dynamics simulation was used to study the occurrence state of liquid alkane in pores and fractures of shale organic matter. On the basis of OPLS（Optimized Potentials for Liquid Simulation） force field, the alkane densities under different pressures and temperatures were calculated; the comparison with experimental results validated the efficiency of this approach. With n-heptane as an example, the basic occurrence behaviors of alkanes in the pores and fractures of organic matter were analyzed under formation conditions, and the effects of fracture width, thermal maturity of organic matter, carbon chain length and isomers were also discussed. Results show that：（1） The density distribution of the alkanes across the pores and fractures is not uniform, but presents a periodic fluctuation;（2） A ＂solid-like＂ alkane layer will form in the vicinity of the solid surface, and its density approximates to 1.9？2.7 times greater than that of the bulk-fluid;（3） Multiple adsorption layers are always shown for liquid alkanes and the thickness of each layer is 0.48 nm; the total number of adsorbed layers is influenced by the fracture width and fluid composition. Finally, using this approach, the proportion of adsorbed-phase（18.2%） is determined for oil in an organic matter slit.
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