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arXiv · 1810.10709

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

Shang Ren·Yang Sun·Feng Zhang·Alex Travesset·Cai-Zhuang Wang·Kai-Ming Ho
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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.

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Shang Ren, Yang Sun, Feng Zhang, Alex Travesset, Cai-Zhuang Wang, Kai-Ming Ho. 2018-10-25. Calculation of Critical Nucleation Rates by the Persistent Embryo Method: Application to Quasi Hard Sphere Models. https://doi.org/10.1039/c8sm01415a

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