Multi-scale modeling of surfactant-stabilized carbon nanotube networks

为了研究和优化三维碳纳米管（CNT）网络的宏观力学性能，将开发一种结合分子和有限元模拟的多尺度方法。碳纳米管网络材料对于功能性应用（例如，作为超级电容器、燃料电池和传感器的电极）以及对于从骨修复支架到增强聚合物基质复合材料的自下而上设计到汽车的减震材料的结构性应用是非常重要的。所有这些应用，即使它们主要是功能性的，也需要CNT材料的某些机械性能。纯CNT网络由于管之间的负载传递不足而机械上较弱，但它可以通过分子夹来加强。这些夹子在水溶液中形成，但可以化学稳定，以使复合材料适用于干燥状态。这种方法的重点是加强管/管接触，以形成稳定的接头，同时保留重要的开孔结构。该项目要回答的关键问题是，可以通过分子模拟研究的单个关节的特性如何影响材料的宏观特性。由于宏观水平是无法访问的分子模拟的多尺度方法将被开发来实现这一点。材料的宏观性质将基于最终与形成接头的单个分子的性质相关联的单个接头的性质来预测。第二个更雄心勃勃和更具挑战性的目标是建立反向链接，并试图回答哪些分子将提供所需的联合性质，以获得目标宏观性质的问题。

To investigate and optimize the macroscopic mechanical properties of 3D carbon nanotube (CNT) networks a multi-scale approach will be developed combining molecular and finite elements simulations. Carbon nanotube network materials are of great importance for functional applications, e.g. as electrodes for super-capacitors, fuel cells and sensors, as well as for structural applications ranging from scaffolds for bone repair, to the bottom-up design of reinforced polymer matrix composites, to shock adsorbing materials for cars. All these applications, even if they are primarily functional, require certain mechanical properties of the CNT material. A pure CNT network is mechanically weak due to insufficient load transfer between the tubes, but it can be strengthened by molecular clamps. Those clamps are formed in aqueous solution but can be stabilised chemically in order to make the composite material applicable in the dry state. This approach focuses on strengthening the tube/tube contacts to form stable joints, while preserving the vital open-pore structure. The key question to be answered by this project is how the properties of an individual joint, which can be studied by molecular simulations, affect the macroscopic properties of the material. As the macroscopic level is inaccessible for molecular simulation a multiscale approach will be developed to achieve this. The macroscopic properties of the material will be predicted based on the properties of individual joints which are ultimately linked to the properties of the individual molecules forming the joint. The even more ambitious and challenging second aim is to establish the reverse link and attempt to answer the question which molecules would provide the required joint properties to obtain the target macroscopic properties.