A Generalized Nucleation Theory for Ice Crystalline
arxiv(2023)
摘要
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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