本文采用平衡分子动力学方法研究了纳米流体中固体颗粒周围的吸附层厚度及结构,并通过Green-Kubo原理计算了吸附层内导热系数的分布。研究表明,纳米颗粒周围存在0.5 nm厚的吸附层,层内原子数密度提高了50%~60%,导热系数提高了200%~300%。分析发现,吸附层导热系数的提高是由于原子数密度及吸附层内原子排列有序程度的提高引起的。该研究结果有望为建立合理的预测纳米流体的导热系数模型提供关键参数及理论指导。 In this paper, the equilibrium molecular dynamics method was used to study the thickness and structure of the adsorbed layer around the solid particles in the nanofluid. The distribution of thermal conductivity in the adsorbed layer was calculated by the Green-Kubo principle. The results show that there is a 0.5 nm thick adsorption layer around the nanoparticle, the atomic number density in the layer is increased by 50% -60% and the thermal conductivity is increased by 200% -300%. The analysis shows that the increase of the thermal conductivity of the adsorbed layer is due to the increase of atomic number density and the order of atoms in the adsorbed layer. The results of this study are expected to provide key parameters and theoretical guidance for establishing a reasonable model for predicting thermal conductivity of nanofluids.