含气页岩中的吸附气量具有相当占比，页岩普遍包含一定的原生水。当前含水条件页岩高压甲烷吸附实验耗时长，水分易损失，测试压力有限以及温度控制精度要求高；含水纳米孔甲烷吸附分子模拟中考虑的温度、压力和含水饱和度相对较低。为此，本文提出了一种巨正则蒙特卡洛（GCMC）交换和分子动力学（MD）计算交替进行的混合模拟方法。通过分析现有模拟方法的特点及研究的需求，确定了GCMC-MD混合模拟的思想，通过模拟参数的优选及对比验证，确保了模拟方法的可较高效、可靠模拟高压高含水条件下的纳米孔甲烷吸附。将其应用于不同孔径和壁面纳米孔中不同温度、压力和含水饱和度条件下的甲烷吸附模拟，揭示了1）相同温压条件下，石墨纳米孔甲烷吸附量随着含水饱和度的增加呈线性下降趋势，但下降速率因压力和温度而异；2）含水条件不会改变吸附等温线随压力增加先上升后下降的趋势；3）孔径≥4nm且含水饱和度≥37.5%或者孔径≥5nm且含水饱和度≥30%时，石墨纳米孔中形成覆盖壁面的水膜，导致甲烷吸附量迅速降低；4）石墨、蒙脱石、伊利石和石英纳米孔隙中，含水对甲烷吸附量相对降低幅度存在明显差异，水分子分布状态与壁面原子排布密切相关。本研究所提出的方法和获得的认识，可为页岩气勘探和开发领域专业人员分析含水条件对页岩吸附气含量的影响提供理论基础和依据。

     The amount of adsorbed gas in gas-bearing shale possessing a considerable proportion. Shale generally contains a certain amount of primary water. The current  water-containing shale high-pressure methane adsorption experiments are easy lossing water and test pressure are limited and require high temperature control accuracy. And the temperature, pressure, and water saturation considered in the molecular simulation of methane adsorption in water-containing nanopore are relatively low. Therefore, this study proposes a hybrid method that alternates between Grand Canonical Monte Carlo (GCMC) exchange and molecular dynamics (MD) calculation. By analyzing the characteristics of existing simulation methods and the needs of research, the idea of GCMC-MD hybrid simulation was determined. Through the optimization and comparison of simulation parameters, the simulation method was ensured to be more efficient and reliable to simulate methane adsorption in nanopores under high pressure and water saturation conditions. Applyed this method to simulate methane adsorption under different temperature, pressure and water saturation conditions in nanopores with different pore diameters and wall, we reveals that 1) under the same temperature and pressure conditions, the methane adsorption capacity of graphite nanopore has a linear downward trend with the increase of water saturation, but the rate of decline varies with pressure and temperature; 2) water-bearing conditions are not change the trend of the adsorption isotherm to increase first and then decrease as the pressure increases; 3) Pore size≥4nm and water saturation≥37.5%, or pore size≥5nm and water saturation≥30%, a water film covering the graphite wall will be formed, resulting in a rapid decrease in methane adsorption capacity; 4) In graphite, montmorillonite, illite and quartz nanopores, there is a significant difference in the relative reduction of methane adsorption by water, and it can find that the distribution of water molecules is closely related to the arrangement of wall molecules. The method and knowledge obtained by this research can provide a theoretical basis and basis for professionals in the field of shale gas exploration and development to analyze the effect of water-bearing conditions on the content of shale adsorbed gas.