碳纳米管与有机小分子官能团相互作用的分子动力学研究

利用Material Studio软件先对不同半径的碳纳米管进行结构优化，再对优化后的纳米管进行分子动力学模拟。得到如下结论：经过优化后小半径纳米管结构基本不变，但是随着半径增大纳米管形变越来越明显。同时通过对多根管簇研究后发现也有相似动力学特性。在以上纳米管结构外面加上一定密度随机排列的对苯二甲酸二辛酯（DOTP）有机分子，发现DOTP有机分子与不同结构、不同半径的纳米管之间都存在相互作用，纳米管半径越大相互作用力也越大，同时DOTP分子在纳米管周围排列也逐渐从无序趋于有序。通过计算以上结构的径向分布函数（RDF）等热力学特性，定性和定量地验证了以上结果。

Molecular Dynamics Study on the Interaction of Carbon Nanotubes with Organic Small Molecular Functional Groups

By using Material Studio software, the structures of carbon nanotubes with different radii are optimized and dynamic simulated. The results are as follows: after optimization, the structure of small radius nanotubes remains basically unchanged, but the deformation becomes more and more obvious with the increase of radius. Similar dynamic characteristics were also found through the study of multiple root canal clusters. Then a certain density of dioctyl terephthalate (DOTP) organic molecule was added around the nanotube. Interaction was found between the DOTP organic molecules and nanotubes with different structures and radii, and the larger the radius, the greater the interaction force. At the same time, the DOTP molecules gradually arrange around the nanotubes from disorder to order. By calculating the radial distribution function (RDF), the thermodynamic properties of the above structures are analyzed qualitatively and quantitatively.