Berlin 2015 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
CPP: Fachverband Chemische Physik und Polymerphysik
CPP 14: Crystallization, Nucleation and Self Assembly II (joint session CPP, DY)
CPP 14.1: Vortrag
Montag, 16. März 2015, 15:45–16:00, PC 203
Estimation of crystal nucleation barriers from Monte Carlo simulations — •Antonia Statt1,2, Peter Virnau2, and Kurt Binder2 — 1Institut für Physik, Johannes Gutenberg-Universität Mainz,Staudinger Weg 9, 55128 Mainz, Germany — 2Graduate School of Excellence Materials Science in Mainz, Staudinger Weg 9, 55128 Mainz, Germany
A fluid in equilibrium in a finite volume V with particle number N at a density exceeding the onset density of freezing may exhibit phase coexistence between a crystalline nucleus and surrounding fluid. Using a method suitable for the estimation of the chemical potential of dense fluids we obtain the excess free energy due to the surface of the crystalline nucleus. There is neither a need to precisely locate the interface nor to compute the (anisotropic) interfacial tension [1]. As a test case, a soft version of the Asakura-Oosawa model [2] for colloid polymer-mixtures is treated. While our analysis is appropriate for crystal nuclei of arbitrary shape, we find the nucleation barrier to be compatible with a spherical shape, and consistent with classical nucleation theory.
[1] A. Statt, P. Virnau and K. Binder, PRL 2014 (in press)
[2] M. Dijkstra, R. van Roij and R. Evans, Phys. Rev. E 59, 5744-5771, 1999