Naturally occurring materials, such as nacre or enamel, usually have significantly better properties than classic materials due to their hierarchical structure. The elucidation of the influence of the structure of these materials on all hierarchical levels - from the atomistic to the macroscopic scale - makes it possible to produce materials that can be individually adapted to the specific requirements by employing a bottom-up design strategy.
Molecular dynamic (MD) simulations and advanced simulation techniques to estimate free energies are used in this subproject to investigate functionalized nanoparticles (NP) produced in the project area A and to understand their properties and structure on the nanoscale. This includes, for example, the self-assembly of the ligands on iron oxide (Fe3O4) and titanium oxide (TiO2) NPs and the assembly of the functionalized NPs into super crystals.
The basis for reliable results in simulations are realistic models. Consideration and implementation of structural information obtained experimentally and from ab-initio modelling in A1, A4, A6, A7 and Z3 will thus improve the quality of the simulation models. Those models will be used to investigate the process of self-assembly of the nanoparticles with simultaneous volatilization of the solvent - as carried out experimentally in A6 - and to clarify the influence of various parameters, e.g. the degree of surface coverage, on the mechanical stability of the nanocomposites.
Prof. Dr.-Ing. Robert Meißner,
1. R. H. Meißner et al.: Estimation of the free energy of adsorption of a polypeptide on amorphous SiO2 from molecular dynamics simulations and force spectroscopy experiments. Soft Matter, DOI: 10.1039/c5sm01444a (2015)
2. P. Gasparotto et al.: Recognizing local and global structural motifs at the atomic scale. J. Chem. Theory Comput., DOI: 10.1021/acs.jctc.7b00993 (2018)
3. A. Butenuth et al.: Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces. Phys. Status Solidi Basic Res., DOI: 10.1002/pssb.201100786 (2012)
... and more on the list of publications.