碘化银初级棱镜面的冰核,The Journal of Physical Chemistry C

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碘化银初级棱镜面的冰核
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2022-04-08 , DOI: 10.1021/acs.jpcc.1c10227
Abhishek Soni ₁ , G. N. Patey ₁

Affiliation

碘化银是已知的最有效的冰成核剂之一。碘化银颗粒在温度低至 -3 °C 时会诱导异质冰成核。因此，碘化银，特别是六方多晶型物 (β-AgI)，一直是近期研究的重点，旨在了解冰成核的微观机制。分子模拟表明，由于良好的晶格匹配和有利的原子表面形态，β-AgI 的基底（0001）平面使冰的基底平面成核。然而，尽管 β-AgI 的主棱柱 (101̅0) 面与六角冰的主棱柱平面 (I _h）。在这里，我们报告了在比早期模拟中考虑的温度更低（230 K）的温度下使用 TIP4P/Ice 模型的分子动力学模拟。我们的模拟显示β-AgI 的主棱镜面对I _h自发成核。_{成核通过 I h}的主棱柱面发生。我们展示了 I _{h的主棱镜面的双层特征如何}映射到 β-AgI (101̅0) 的表面形态。β-AgI 的主棱镜面与基面的不同之处在于它没有垂直于表面的电偶极子，这降低了暴露的 β-AgI (101̅0) 表面进行重建的可能性。因此，主棱镜平面可能是真正的 β-AgI 粒子形成冰核的更可行的可能性。还对 β-AgI 的次级棱镜 (112̅0) 面进行了模拟，但在模拟时间尺度上未观察到冰核。然而，详细的几何分析表明，该表面的原子形态可以很好地匹配 I _h的次级棱镜平面。

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Ice Nucleation by the Primary Prism Face of Silver Iodide

Silver iodide is one of the most effective ice nucleating agents known. Silver iodide particles induce heterogeneous ice nucleation at temperatures as warm as −3 °C. Consequently, silver iodide, particularly the hexagonal polymorph (β-AgI), has been the focus of recent research aimed at understanding the microscopic mechanism of ice nucleation. Molecular simulations have shown that the basal (0001) plane of β-AgI nucleates the basal plane of ice due to a good lattice match combined with favorable atomistic surface morphology. However, ice nucleation has not been previously observed for the primary prism (101̅0) face of β-AgI, despite its close lattice match to the primary prism plane of hexagonal ice (I_h). Here we report molecular dynamics simulations employing the TIP4P/Ice model at a lower temperature (230 K) than those considered in earlier simulations. Our simulations show spontaneous nucleation of I_h by the primary prism face of β-AgI. Nucleation occurs via the primary prism face of I_h. We show how the bilayer characteristic of the primary prism face of I_h maps onto the surface morphology of β-AgI (101̅0). The primary prism face of β-AgI differs from the basal plane in that it has no electrical dipole perpendicular to the surface, which reduces the likelihood that an exposed β-AgI (101̅0) surface will undergo reconstruction. Thus, the primary prism plane might be a more viable possibility for ice nucleation by real β-AgI particles. Simulations were also performed for the secondary prism (112̅0) face of β-AgI, but ice nucleation was not observed on simulation time scales. Nevertheless, detailed geometric analysis shows that the atomistic morphology of this surface could provide a good match to the secondary prism plane of I_h.

更新日期：2022-04-08

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