Computer simulation and the density functional theory (DFT) are used in this work to study the adsorption of simple molecules and their phase behaviors in cylindrical pores of MCM-41 and in single walled carbon nanotubes (SWNTs) arrays.

• 本文应用计算机模拟和密度泛函理论研究了简单流体分子在圆柱状孔MCM-41和单壁碳纳米管束(SWNTs)中的吸附及相行为。