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

点击翻译按钮获取中文摘要

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.