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首页> 外文期刊>The Journal of Chemical Physics >The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit
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The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit

机译：Gibbs自由能量的均匀成核：从原子核到平面限制

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摘要

In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such simulations can be determined unambiguously by using a Gibbs dividing surface and how the free energy as a function of the number of solid atoms in the nucleus can thus be extracted. We then show that the parameters (the chemical potential, the interfacial free energy, and a Tolman correction) of a model based on classical nucleation theory can be fitted using the information contained in these free-energy profiles but that the parameters in such models are highly correlated. This correlation is unfortunate as it ensures that small errors in the computed free energy surface can give rise to large errors in the extrapolated properties of the fitted model. To resolve this problem we thus propose a method for fitting macroscopic nucleation models that uses simulations of planar interfaces and simulations of three-dimensional nuclei in tandem. We show that when the chemical potentials and the interface energy are pinned to their planar-interface values, more precise estimates for the Tolman length are obtained. Extrapolating the free energy profile obtained from small simulation boxes to larger nuclei is thus more reliable. Published by AIP Publishing.
机译：在本文中，我们将讨论如何包含在均相成核的原子模拟信息应该安装在宏观核模型的参数时使用。我们显示如何固体和液体的原子在这种模拟的数量可以通过使用吉布斯分隔表面和如何自由能如在细胞核中固体原子的数目的函数因此可以提取明确地确定。然后，我们表明，模型基于经典形核理论的参数（化学势，界面自由能和托尔曼校正）可以使用包含在这些自由能量分布的信息来安装，但是，在这种模型中的参数高度相关。这种相关性是不幸的，因为它保证了在所计算的自由能的表面的小误差可以引起较大的误差在拟合模型的外插属性。要解决这个问题，我们提出了这样的拟合宏观核模型的方法是的平面界面和串联三维核的仿真模拟用途。我们表明，在化学势和界面的能量都寄托于它们的平面接口值，得到了托尔曼长度更精确的估计。外推从小型模拟框较大核获得的自由能量简档因此是更可靠的。通过AIP发布发布。

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