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Calculation of critical nucleation rates by the persistent embryo method: application to quasi hard sphere models

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Abstract

We study the 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 comparison with other existing predictions. Implications for experiments are also discussed.

Graphical abstract: Calculation of critical nucleation rates by the persistent embryo method: application to quasi hard sphere models

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Publication details

The article was received on 11 Jul 2018, accepted on 13 Oct 2018 and first published on 15 Oct 2018


Article type: Paper
DOI: 10.1039/C8SM01415A
Citation: Soft Matter, 2018, Advance Article
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    Calculation of critical nucleation rates by the persistent embryo method: application to quasi hard sphere models

    S. Ren, Y. Sun, F. Zhang, A. Travesset, C. Wang and K. Ho, Soft Matter, 2018, Advance Article , DOI: 10.1039/C8SM01415A

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