Berlin 2015 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 44: P9: Crystallization, Nucleation and Self Assembly

CPP 44.12: Poster

Wednesday, March 18, 2015, 10:00–13:00, Poster A

Atomistic simulations of oriented attachment of hematite nanoparticles — •Henning Hörstermann, Thomas Gruhn, and Heike Emmerich — University Bayreuth, Chair of Material and Process Simulations, Bayreuth, Germany

Interactions between two hematite nanoparticles with diameters of a few nanometers are studied via molecular statics and molecular dynamics methods. We try to identify favorable crystal faces for oriented attachment by calculating the contact energies of nanoparticles attached to each other via aligned contact areas of a defined structure. We present an approach to identify the time scales on which particles approach each other and their relative orientation changes towards perfect aligment by combining information about the interaction of the particles with direct observation of the attachment process. This information can be used to formulate criteria to decide if two particles with given initial relative position and orientation will combine or disperse and if the differences in alignment can be eliminated before attachment and to estimate probabilities and rates for aggregation and oriented attachment.