Berlin 2018 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 70: Crystallization, Nucleation and Self-Assembly II

CPP 70.4: Vortrag

Donnerstag, 15. März 2018, 16:00–16:15, C 230

Nucleation work in the crystallization of hard spheres — •David Richard and Thomas Speck — Staudingerweg 9, 55128, Mainz, Germany

Calculating the nucleation work associated with the spontaneous formation of a nucleus from a mother phase is not an easy task. On one side, classical nucleation theory (CNT) provides an accurate framework to compute the nucleation barrier associated with two coexisting bulk phases. On the other side, it fails to describe small nuclei composed of few hundreds (or even thousand) of particles. In this study, we combine a new approach to compute free energy barriers from brute force simulations and forward flux sampling without having to sample the dissolution of the nucleus. This method is applied to study the crystallization of hard spheres. We combine results from these simulations with seeding and equilibrium droplets [1,2], and make use of the nucleation theorem to evaluate the nucleation work for a large range of supersaturations. We present a direct comparison of this method with the capillary approximation present in CNT.

[1] Seeding approach to crystal nucleation. J. R. Espinosa, C. Vega, C. Valeriani, and E. Sanz, JCP (2016). [2] Finite-size effects on liquid-solid phase coexistence and the estimation of crystal nucleation barriers. A. Statt, P. Virnau, and K. Binder, PRL (2015).