Multi-scale modeling of surfactant-stabilized carbon nanotube networks

• Applicant: Dr. Dirk Müter
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2011 to 2013
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 195705734

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.

• DFG Programme: Research Fellowships
• International Connection: United Kingdom
• Host: Dr. Henry Bock