MD模拟方法研究圆柱形纳米微孔的吸附平衡

INVESTIGATION OF MOLECULAR POTENTIAL IN NANOPORES BY MD SIMULATION

本文用MD（分子动力学）模拟方法对圆柱形纳米微孔中的Lennard-Jones流体的物理吸附平衡及界面现象进行了研究。模拟中引入新型势模型,采用了计数法计算平衡压力,预测了在不同孔径下（直径为 3～5nm）的吸附等温线,分析了毛细凝聚理论用于纳米微孔吸附的局限性。并比较了同一纳米尺度的窄缝形微孔和圆柱形微孔吸附的差异。

In this paper, the physical adsorption equilibrium and phase interface of a L-J fluid in a cylindrical nanopore were investigated by MD simulation. A new potential model was introduced. The equilibrium vapor-phase pressure in the nanopore was calculated by so called 'particle counting method? The isotherms of the nanopores with different diameters (3~5 nm) were predicted, and the insufficiency of the capillary- condensation theory in explaining nanopores adsorption was analyzed. The difference of adsorption between slit-like nanopore and cylindrical nanopore was compared with each other.