Abstract Hydrophilic/hydrophobic self-assembly has been recognized as one of the effective strategies for assembling carbon nanotubes (CNTs) arrays, but it takes a long time to accomplish this task. So since the emergence of this method, scientists have been exploring how to shorten the assembly process. Meanwhile, up to now, little progress has been made on the mechanism of patterned self-assembly of CNTs. In this paper, in view of the proposal that the assembly of CNTs is able to be accomplished only by hydrophilic functionalization of the substrate, the feasibility of this scheme is verified by molecular dynamics simulation and experiments. Specifically speaking, single-walled carbon nanotubes (SWNTs) with better properties are taken as the research object, and the morphology of surfactant molecule on the surface of SWNTs after non-covalent modification, the optimal model of hydrophilic functionalized substrates (H-substrates) and the morphological changes after the interaction between modified SWNTs (M-SWNTs) and H-substrates are studied by molecular dynamics simulation. At the same time, experiments corresponding to the simulation steps are carried out. The results show that only hydrophilic functionalization of the substrate can also complete the assembly of CNTs, in which the electrostatic attraction between surfactant molecules and H-substrates is the driving force for self-assembly of SWNTs onto hydrophilic surface, and intervention of H2O molecules between M-SWNTs and bare SiO2 substrates is the main reason why SWNTs cannot be assembled onto bare SiO2 surface. The results provide an optimization strategy for the fabrication of CNTs arrays based on self-assembly method.

中文翻译：

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碳纳米管阵列自组装的优化策略：从分子动力学模拟和实验的角度

摘要 亲水/疏水自组装已被公认为组装碳纳米管（CNTs）阵列的有效策略之一，但完成这项任务需要很长时间。所以自从这种方法出现以来，科学家们一直在探索如何缩短组装过程。同时，到目前为止，在碳纳米管的图案化自组装机制方面进展甚微。在本文中，鉴于CNTs的组装只能通过基材的亲水功能化来完成的建议，该方案的可行性通过分子动力学模拟和实验进行验证。具体来说，以性能更好的单壁碳纳米管（SWNTs）为研究对象，研究了非共价改性后单壁碳纳米管表面表面活性剂分子的形态、亲水功能化底物（H-底物）的最优模型以及改性后的单壁碳纳米管（M-SWNTs）与H-底物相互作用后的形态变化通过分子动力学模拟。同时，进行与模拟步骤相对应的实验。结果表明，只有基材的亲水功能化也可以完成碳纳米管的组装，其中表面活性剂分子与氢基材之间的静电吸引力是单壁碳纳米管自组装到亲水表面的驱动力，以及水分子之间的干预。 M-SWNT 和裸 SiO2 衬底是 SWNT 不能组装到裸 SiO2 表面的主要原因。