Calculation of Critical Nucleation Rates by the Persistent Embryo Method: Application to Quasi Hard Sphere Models

TL;DR

This paper applies the Persistent Embryo Method to study crystal nucleation in WCA models, providing detailed insights and nucleation rates that align well with other methods, and extends findings to hard sphere models for experimental relevance.

Contribution

It introduces the Persistent Embryo Method for detailed nucleation analysis and compares its results with other established techniques, also mapping to hard sphere models.

Findings

Nucleation rates agree with other methods like umbrella sampling.

Detailed characterization of nuclei at different stages.

Results mapped successfully to hard sphere models.

Abstract

We study crystal nucleation of the Weeks-Chandler-Andersen (WCA) model, using the recently introduced Persistent Embryo Method (PEM). The method provides detailed characterization of pre-critical, critical and post-critical nuclei, as well as nucleation rates that compare favorably with those obtained using other methods (umbrella sampling, forward flux sampling or seeding). We further map our results to a hard sphere model allowing to compare with other existing predictions. Implications for experiments are also discussed.