Cluster-Growth-Induced Water Adsorption in Hydrophobic Carbon Nanopores
Cluster-Growth-Induced Water Adsorption in Hydrophobic Carbon Nanopores
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DOI：
10.1021/jp048323v
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发表时间：
2004-08
影响因子：
3.3
通讯作者：
T. Ohba;A. Kanoh;K. Kaneko
中科院分区：
文献类型：
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作者：
T. Ohba;A. Kanoh;K. Kaneko
水分子在碳缝状纳米空间中的稳定性已经通过对可能的水分子团簇（H2O）n（n = 2−12）的势计算进行了研究。在303 K下，使用TIP-5 P和10-4-3 Steele势函数，用GCMC模拟计算水在没有表面官能团的石墨狭缝孔（w = 1.1 nm）上的吸附等温线;该模拟等温线在P/P0 = 0.5下具有垂直吸收。通过GCMC模拟的快照证实了团簇沿着垂直吸附吸收的增长。模拟的吸附等温线与水在具有均匀狭缝孔的活性炭纤维（ACF）上的实验等温线吻合得很好。因此，H2O分子通过簇形成吸附在没有表面官能团的疏水碳纳米孔中。用GCMC模拟得到的（H_2O）_n=8-10团簇的吸附热与实验值吻合较好。通过GCMC模拟得到了团簇的径向分布函数。
The stabilities of water molecules in carbon slit-shaped nanospaces have been studied using the potential calculation for possible water clusters (H2O)n of n = 2−12. The adsorption isotherm of water on a graphite slit pore (w = 1.1 nm) with no surface functional groups at 303 K was calculated with GCMC simulation using TIP-5P and 10-4-3 Steele potential functions; this simulated isotherm has a vertical uptake at P/P0 = 0.5. The cluster growth along the vertical adsorption uptake was evidenced through the snapshot of GCMC simulation. The simulated adsorption isotherm agreed well with the experimental isotherm of water on an activated carbon fiber (ACF) having uniform slit pores. Thus, H2O molecules are adsorbed in hydrophobic carbon nanopores without surface functional groups through cluster formation. The isosteric heat of adsorption of clusters of (H2O)n=8-10 obtained from the GCMC simulation coincided well with the experimental value. The radial distribution function of the clusters from the GCMC simula...