Atomistic modelling of ion aggregation from solution and the self-organization of nanocrystals and nanocomposite biomaterials

Abstract

We present a recently developed simulation method forexploring the mechanisms of crystal nucleation from solu-tion. By efficient tackling of the time-length scale prob-lem, molecular dynamics simulations allow very detailedinsights into the association of ions from solution and thedevelopment of structural motifs resulting in the nuclea-tion of nanocrystals. Our studies of ionic self-organizationinclude ripening reactions, such as proton transfer eventsand the interplay with growth-controlling molecules. Theformer issue is illustrated by the example of Zn