A molecular simulation study of propane and propylene adsorption onto single-walled carbon nanotube bundles.
A molecular simulation study of propane and propylene adsorption onto single-walled carbon nanotube bundles.
复制标题
丙烷和丙烯吸附在单壁碳纳米管束上的分子模拟研究。
DOI：
10.1166/jnn.2010.1395
复制
发表时间：
2010
影响因子：
--
通讯作者：
Cruz FJ
中科院分区：
文献类型：
--
作者：
Cruz FJ
我们在室温（T = 298.15 K）和0.1 bar ≤ p ≤ 10.4 bar的压力范围内，对丙烷和丙烯在均匀单壁碳纳米管束上的吸附进行了构型偏置巨正则蒙特卡罗模拟。对于纳米管直径（D）在11.0 nm ≤ D ≤ 18.1 nm范围内的束，分别讨论了外部位置（凹槽和外表面）和内表面体积（管间和管内）的不同贡献。从分子的角度来看，这需要考虑到的束和个别管直径的骨架几何形状从不同的吸附位点的不同贡献进行解释。然后，通过对纳米管束进行建模，将所得的微观图像与宏观可测量的等温线相关联，作为特征水力直径（D h）在100 μ m ≤ D h ≤ 310 μ m范围内的函数。一个以前未观察到的吸附等温线的各向异性行为作为水力直径的函数的束的外周表面的报告。
We have carried out configurational-bias Grand Canonical Monte Carlo simulations of propane and propylene adsorption onto homogeneous bundles of single-walled carbon nanotubes, at ambient temperature (T = 298.15 K) and over a pressure range of 0.1 bar ≤ p ≤ 10.4 bar. The distinct contributions from external sites (grooves and external surface) and endohedral volume (inter- and intra-tubular) are individually addressed for bundles with nanotube diameters (D) within the range 11.0 Å ≤ D ≤ 18.1 Å. The different contributions from the various adsorption sites are interpreted from a molecular perspective, which takes into account both the skeletal geometry of the bundle and individual tube diameter. The resulting microscopic picture is then related to a macroscopic measurable isotherm by modeling the nanotube bundles, as a function of a characteristic hydraulic diameter (D h) over the range 100 Å ≤ D h ≤ 310 Å. A previously unobserved anisotropic behavior of the adsorption isotherm for the peripheral surface of the bundles as a function of hydraulic diameter is reported.