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首页> 外文期刊>RSC Advances >Molecular dynamics simulations of simple aromatic compounds adsorption on single-walled carbon nanotubes
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Molecular dynamics simulations of simple aromatic compounds adsorption on single-walled carbon nanotubes

机译：简单芳香化合物吸附在单壁碳纳米管上的分子动力学模拟

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摘要

The adsorption of three simple aromatic compounds (benzene, phenol and 4-chlorophenol) on single-walled carbon nanotubes (SWCNTs) has been investigated at a molecular level using molecular dynamics (MD) simulation. The adsorption energies of adsorbates on SWCNTs were calculated. The effects of adsorbate substituents and SWCNT size on the adsorption energy were analysed. The adsorption capacities of SWCNTs for adsorbates are positively correlated with the corresponding adsorption energy. The configurations of adsorbed molecules show that a second layer was formed on (5, 5) SWCNT and diminished with the increase in SWCNT diameter. The orientations of adsorbed molecules inside were limited by the pore size of the SWCNT. The angular distribution of adsorbed molecules indicates that small angles are more likely to be formed on a less curved surface. The non-bond interaction energy is negatively correlated with the binding strength of adsorbates to the SWCNT. The distances between adsorbed molecules and tube surface were determined by radial distribution function (RDF). The distances for benzene, phenol and 4-chlorophenol were 5.00 angstrom, 4.85 angstrom and 4.75 angstrom respectively, longer than those in vacuum conditions. The visualisation of non-bond interactions indicates that the pi-pi interaction is rather complicated, consisting of attractive and repulsive interactions.
机译：使用分子动力学（MD）模拟技术在分子水平上研究了三种简单的芳香族化合物（苯，苯酚和4-氯苯酚）在单壁碳纳米管（SWCNT）上的吸附。计算了SWCNTs上被吸附物的吸附能。分析了吸附物取代基和SWCNT尺寸对吸附能的影响。 SWCNT对被吸附物的吸附能力与相应的吸附能呈正相关。吸附分子的构型表明，第二层在（5，5）SWCNT上形成，并随SWCNT直径的增加而减小。内部吸附分子的方向受SWCNT孔径的限制。吸附分子的角分布表明，在较小弯曲的表面上更可能形成小角度。非键相互作用能与被吸附物与SWCNT的结合强度负相关。吸附分子与管表面之间的距离由径向分布函数（RDF）确定。苯，苯酚和4-氯苯酚的距离分别为5.00埃，4.85埃和4.75埃，比真空条件下更长。非键相互作用的可视化表明pi-pi相互作用相当复杂，由吸引性和排斥性相互作用组成。

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