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Lennard-Jones Model

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Nucleation, Packing And Beyond Geometrical Packing Of Hard Spheres: Study Using Lennard-Jones Models, Shang Ren Jan 2019

Nucleation, Packing And Beyond Geometrical Packing Of Hard Spheres: Study Using Lennard-Jones Models, Shang Ren

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In first part, we study crystal nucleation by 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.

In second part, we investigate stable structures for the mixture of hard spheres. Our results show that different types of stable structures will appear by tunneling the sizes of ...