中文摘要：

本文采用分子动力学方法,模拟了流体在晶面结构为FCC100、FCC110、FCC111壁面上的吸附现象,结果表明壁面结构对粒子的吸附有较大的影响。在相同的条件下,三种晶面结构的吸附区产生的吸附作用力不相同,FCC110结构壁面的吸附粒子更贴近壁面,FCC111结构壁面吸附的粒子最多。在纳米尺度下定义壁面相对光滑度来表征壁面结构对粒子的吸附影响。随着纳米通道壁面的相对光滑度减小,壁面的吸附作用力减小,壁面吸附的粒子数减少,吸附数密度降低,吸附的粒子贴近壁面。最后提出了一种推测纳米通道吸附最优孔径的方法。

英文摘要：

Adsorption of fluid on different FCC lattice walls（FCC100、FCC110、FCC111） are simulated by molecular dynamics in this paper.The results showed that wall lattice-fluid interactions have a great effect on adsorption.As the same conditions,the adsorption forces in adsorption area of three lattice surfaces are different.The adsorption particles on FCC110 lattice surface are closer to the wall.Whereas the number of adsorption particles on FCC111 lattice surface are the most of three lattice surfaces.Relative smoothness of nano-scale is defined to describe wall lattice-fluid interactions＇ effects on nanochannel adsorption.The adsorption forces decreases with the relative smoothness declined while the adsorption density and the number of adsorption particles reduce.Synchronously,the adsorption particles on the lattice surface are closer to the wall.Ultimately,a method is suggested to predict the optimization scale for adsorption of nanochannel.