Characterizing Interfaces by Voronoi Tessellation,The Journal of Physical Chemistry Letters

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Characterizing Interfaces by Voronoi Tessellation
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2023-06-02 , DOI: 10.1021/acs.jpclett.3c01159
Daniel Konstantinovsky _{1,

2} , Elsa C Y Yan ₁ , Sharon Hammes-Schiffer _{1,

2}

Affiliation

The chemistry of interfaces differs markedly from that of the bulk. Calculation of interfacial properties depends strongly on the definition of the interface, which can lead to ambiguous results that vary between studies. There is a need for a method that can explicitly define the interfaces and boundaries in molecular systems. Voronoi tessellation offers an attractive solution to this problem through its ability to determine neighbors among specified groups of atoms. Here we discuss three cases where Voronoi tessellation combined with modeling of vibrational sum frequency generation (SFG) spectroscopy yields relevant insights: the breakdown of the air–water interface into clear and intuitive molecular layers, the study of the hydration shell in biological systems, and the acceleration of difficult spectral calculations where intermolecular vibrational couplings dominate. The utility of Voronoi tessellation has broad applications that extend beyond any single type of spectroscopy or system.

中文翻译：

通过 Voronoi 曲面细分表征界面

界面的化学性质与本体的化学性质明显不同。界面特性的计算在很大程度上取决于界面的定义，这可能导致不同研究之间存在差异的模糊结果。需要一种可以明确定义分子系统中的界面和边界的方法。 Voronoi 曲面细分通过其确定指定原子组之间的邻居的能力，为该问题提供了一种有吸引力的解决方案。在这里，我们讨论了 Voronoi 曲面细分与振动和频生成 (SFG) 光谱学建模相结合产生相关见解的三种情况：将空气-水界面分解为清晰直观的分子层、生物系统中水合壳的研究以及分子间振动耦合占主导地位的困难光谱计算的加速。 Voronoi 曲面细分的实用性具有广泛的应用，超出了任何单一类型的光谱或系统。

更新日期：2023-06-02

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