Molecular Models and Methods to Understand Self-Assembly of Inorganic-Bioorganic Multiphase Materials
Miscibility, self-assembly, and mineralization processes are essential for the bottom-up assembly of nanoscale composites, electric circuits, diagnostic devices, and artificial hard tissue. The computational toolkit spans the array of electronic structure, classical, coarse-grain, and continuum models while many critical phenomena occur at the molecular scale. We describe capabilities of new force fields for accurate simulations of molecular and aqueous interfaces with fcc metals and a range of silicate minerals, and point out new strategies for more insightful simulations of versatile polymers such as PEO and PMMA in all-atomic resolution. As an example, specific and non-specific interactions of peptides with shaped surfaces of Au and Pd will be explained, as well as differences in binding mechanisms compared to silica and similar oxide surfaces. We will show how molecular simulation supports the design of organic molecules with specific binding affinity to given inorganic surfaces in solution, aiming at better control over agglomeration of minerals and metallic nanostructures. We describe how the influence of pH, counter ions, and organic additives can be semi-quantitatively estimated on a time scale exceeding tens of nanoseconds.