Simulations of Binary Mixture Adsorption in Carbon Nanotubes: Transitions in Adsorbed Fluid Composition
Simulations of Binary Mixture Adsorption in Carbon Nanotubes: Transitions in Adsorbed Fluid Composition
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碳纳米管中二元混合物吸附的模拟：吸附流体成分的转变
DOI：
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发表时间：
1998
期刊：
影响因子：
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通讯作者：
K. Ayappa
中科院分区：
文献类型：
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作者：
K. Ayappa
利用大正则蒙特卡罗模拟研究了等摩尔二元Lennard-Jones气体在单壁碳纳米管中的吸附。对于具有不同分子直径的组分的混合物，能量较大的有利组分在较高的温度下被吸附。然而，在较低的温度和中等的纳米管直径下，观察到完全排除了较大的物种，而有利于较小的物种。纳米管流体组成的这种转变伴随着系统总势能的降低。虽然较小的物质有利于吸附，但两种物质在较大的纳米管中都能在较低的温度下吸附。在分子直径相似的情况下，能量有利的物质在所有温度下都优先被吸附。轴向对相关性用于将纳米管中的成分与吸附流体的结构联系起来。
The adsorption of equimolar binary Lennard-Jones gas mixtures into single-walled carbon nanotubes is investigated using grand canonical Monte Carlo simulations. For mixtures whose species have different molecular diameters, the larger energetically favored species is adsorbed at higher temperatures. However, at lower temperatures and intermediate nanotube diameters, a complete exclusion of the larger species in favor of the smaller species is observed. This transition in nanotube fluid composition is accompanied by a decrease in the total potential energy of the system. Although adsorption of the smaller species is favored, both species adsorb at lower temperatures in the larger nanotubes. In situations where the molecular diameters are similar, the energetically favored species is preferentially adsorbed at all temperatures. Axial pair correlations are used to relate the composition in the nanotube with the structure of the adsorbed fluid.