Patel Nikhil, Egorov Sergei A
Department of Chemistry, University of Virginia, Charlottesville, VA 22901, USA.
J Am Chem Soc. 2005 Oct 19;127(41):14124-5. doi: 10.1021/ja0530570.
A first theoretical study of surfactant-stabilized carbon nanotube dispersions is presented. Density functional theory is used to compute potential of mean force between nanotubes in an aqueous solution of cationic surfactant n-decyltrimethylammonium chloride. In agreement with experimental results, it is found that stable dispersions can be prepared for surfactant bulk concentrations below the critical micelle concentration. Computed density profiles of head and tail segments indicate that surfactants adsorb on nanotube surfaces in a random fashion rather than form cylindrical micelles, which is also in agreement with recent small-angle neutron scattering measurements.
本文首次对表面活性剂稳定的碳纳米管分散体进行了理论研究。采用密度泛函理论计算了阳离子表面活性剂正癸基三甲基氯化铵水溶液中纳米管之间的平均力势。与实验结果一致，发现对于低于临界胶束浓度的表面活性剂本体浓度，可以制备出稳定的分散体。头部和尾部片段的计算密度分布表明，表面活性剂以随机方式吸附在纳米管表面，而不是形成圆柱形胶束，这也与最近的小角中子散射测量结果一致。
