Seeding approach to crystal nucleation

JR Espinosa and C Vega and C Valeriani and E Sanz, JOURNAL OF CHEMICAL PHYSICS, 144, 034501 (2016).

DOI: 10.1063/1.4939641

We present a study of homogeneous crystal nucleation from metastable fluids via the seeding technique for four different systems: mW water, Tosi-Fumi NaCl, Lennard-Jones, and Hard Spheres. Combining simulations of spherical crystal seeds embedded in the metastable fluid with classical nucleation theory, we are able to successfully describe the nucleation rate for all systems in a wide range of metastability. The crystal-fluid interfacial free energy extrapolated to coexistence conditions is also in good agreement with direct calculations of such parameter. Our results show that seeding is a powerful technique to investigate crystal nucleation. (C) 2016 AIP Publishing LLC.

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