Work

Numerical prediction of absolute crystallization rates in hard-sphere colloids

Year: 2004

Type: article

Abstract: Special computational techniques are required to compute absolute crystal nucleation rates of colloidal suspensions. Using crystal nucleation of hard-sphere colloids as an example, we describe in some detail the novel computational tools that are needed to perform such calculations. In particular, we focus on the definition of appropriate order parameters that distinguish liquid from crystal, and on techniques to compute the kinetic prefactor that enters in the expression for the nucleation rate. In addition, we discuss the relation between simulation results and theoretical predictions based on classical nucleation theory.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.1638740

Authors: S. Auer, D. Frenkel

Institution: Institute for Atomic and Molecular Physics

Language: English

Topic: nanoparticles nucleation surface interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: bronze

Funder: Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Award: Computer simulation of "complex" liquids