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arXiv · 2306.05713

A Generalized Nucleation Theory for Ice Crystallization

Maodong Li·Yupeng Huang·Yijie Xia·Dechin Chen·Cheng Fan·Lijiang Yang·Yi Qin Gao·Yi Isaac Yang
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Abstract

Despite the simplicity of the water molecule, the kinetics of ice nucleation under natural conditions can be complex. We investigated spontaneously grown ice nuclei using all-atom molecular dynamics simulations and found significant differences between the kinetics of ice formation through spontaneously formed and ideal nuclei. Since classical nucleation theory can only provide a good description of ice nucleation in ideal conditions, we propose a generalized nucleation theory that can better characterize the kinetics of ice crystal nucleation in general conditions. This study provides an explanation on why previous experimental and computational studies have yielded widely varying critical nucleation sizes.

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Maodong Li, Yupeng Huang, Yijie Xia, Dechin Chen, Cheng Fan, Lijiang Yang, Yi Qin Gao, Yi Isaac Yang. 2023-06-09. A Generalized Nucleation Theory for Ice Crystallization. https://doi.org/10.1021/acs.jctc.4c01588

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