Skoulidas Anastasios I, Sholl David S, Johnson J Karl
National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236, USA.
J Chem Phys. 2006 Feb 7;124(5):054708. doi: 10.1063/1.2151173.
We have used atomically detailed simulations to examine the adsorption and transport diffusion of CO2 and N2 in single-walled carbon nanotubes at room temperature as a function of nanotube diameter. Linear and spherical models for CO2 are compared, showing that representing this species as spherical has only a slight impact in the computed diffusion coefficients. Our results support previous predictions that transport diffusivities of molecules inside carbon nanotubes are extremely rapid when compared with other porous materials. By examining carbon nanotubes as large as the (40,40) nanotube, we are able to compare the transport rates predicted by our calculations with recent experimental measurements. The predicted transport rates are in reasonable agreement with experimental observations.
我们利用原子尺度的详细模拟，研究了室温下二氧化碳（CO₂）和氮气（N₂）在单壁碳纳米管中的吸附及传输扩散，该过程是纳米管直径的函数。比较了CO₂的线性模型和球形模型，结果表明将该物质表示为球形对计算出的扩散系数影响甚微。我们的结果支持了先前的预测，即与其他多孔材料相比，碳纳米管内分子的传输扩散速率极快。通过研究尺寸大至（40,40）纳米管的碳纳米管，我们能够将计算预测的传输速率与近期的实验测量结果进行比较。预测的传输速率与实验观测结果合理相符。
