Nucleation in Colloidal Systems: Theory and Simulation

This chapter reviews the recent progress of nucleation study in colloidal systems by using computer simulations, which includes the classical description of nucleation, i.e. classic nucleation theory. It discusses the effect of the order parameter on the nucleation of binary hard-sphere mixtures. The chapter also discusses studies on crystal nucleation, for which the local bond-order parameter is employed to differentiate between liquid-like and solid-like particles. Nucleation is normally a rare event triggered by spontaneous fluctuations. The most straightforward way of studying nucleation would be brute force molecular dynamics (MD) simulations, but using brute force MD simulation would be very inefficient at low supersaturations. The chapter introduces two other rare event methods for studying nucleation, namely umbrella sampling and forward flux sampling methods. It derives the classical nucleation and the state-of-the-art simulation techniques for studying nucleation, i.e. umbrella sampling, forward flux sampling and brute force MD simulations.