Molecular dynamic simulation of the self-organization of organically functionalized ceramic nanoparticles (A08)

• Subject Area: Thermodynamics and Kinetics as well as Properties of Phases and Microstructure of Materials ; Synthesis and Properties of Functional Materials
• Term: from 2018 to 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 192346071

In TP A8, molecular dynamic simulations are used to investigate mechanisms that enable nanoparticles functionalized with organic molecules to take up a hierarchical arrangement. Such approaches open up a promising way to understand tailor-made multiscale materials with unique properties at the fundamental level and offer the possibility to further develop and adapt manufacturing processes. The aim is to understand the mechanisms of self-organization and functionalization at the atomic level in order to draw conclusions for the production of hierarchical nanocomposites and to provide parameters for a multi-scale simulation approach that are otherwise difficult to access.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 986: Tailor-Made Multi-Scale Materials Systems - M3
• Applicant Institution: Technische Universität Hamburg
• Project Head: Professor Dr.-Ing. Robert Horst Meißner