Regensburg 2013 – scientific programme

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SYES: Symposium Frontiers of Electronic Structure Theory: Discovery of Novel Functional Materials

SYES 1: Symposium Frontiers of Electronic Structure Theory: Discovery of Novel Functional Materials (SYES)

SYES 1.1: Invited Talk

Friday, March 15, 2013, 09:30–10:00, H1

Molecular dynamics simulation of nucleation and growth of crystals from solution — •Michele Parrinello — Department of Chemistry and Applied Biosciences, ETH Zurich and Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera Italiana, Lugano, Switzerland

Nucleation and growth of crystals from solution is a phenomenon of great practical relevance. Yet its study is rather challenging both experimentally and theoretically. Computer simulations could be of great help however they are rather difficult. To this effect we have developed a number of methods that can help overcoming many of the difficulties. We shall present results on the growth of urea from aqueous solutions in the presence and the absence of additives. We show how additives in particular biuret can control the shape of the growing crystal. We also show how the nucleation from saturated water solution of the humble NaCl hides some remarkable surprises.