Characterizing Interfaces by Voronoi Tessellation
Characterizing Interfaces by Voronoi Tessellation
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通过 Voronoi 曲面细分表征界面
DOI：
10.1021/acs.jpclett.3c01159
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发表时间：
2023
期刊：
影响因子：
--
通讯作者：
Hammes-Schiffer, Sharon
中科院分区：
文献类型：
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作者：
Konstantinovsky, Daniel;Yan, Elsa C.;Hammes-Schiffer, Sharon
界面的化学性质与体相的化学性质明显不同。界面性质的计算在很大程度上取决于界面的定义，这可能导致研究之间差异的模糊结果。需要一种能够明确定义分子系统中的界面和边界的方法。Voronoi曲面细分提供了一个有吸引力的解决方案，这个问题，通过它的能力，以确定指定的原子组之间的邻居。在这里，我们讨论了三种情况下，Voronoi镶嵌结合振动和频产生（SFG）光谱建模产生相关的见解：空气-水界面分解成清晰和直观的分子层，在生物系统中的水化壳的研究，和加速困难的光谱计算分子间的振动耦合占主导地位。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学或系统。
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.