Revealing the three-component structure of water with principal component analysis (PCA) on X-ray spectrum
2021-11-03
状态已发表
摘要

Combining the principal component analysis (PCA) of X-ray spectrum with MD simulations, we experimentally reveal the existence of three basic components in water. These components exhibit distinct structures, densities, and temperature dependencies. Among the three, two major components correspond to the low-density liquid (LDL) and the high-density liquid (HDL) predicted by the two-component model, and the third component exhibits a unique 5-hydrogen-bond configuration with an ultra-high local density. As the temperature increases, the LDL component decreases and the HDL component increases, while the third component varies non-monotonically with a peak around 20 °C to 30 °C. The 3D structure of the third component is further illustrated as the uniform distribution of five hydrogen-bonded neighbors on a spherical surface. Our study reveals experimental evidence for water’s unique three-component structure, which provides a fundamental basis for understanding water’s special properties and anomalies.

DOIarXiv:2110.15184
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出处Arxiv
WOS记录号PPRN:11950524
WOS类目Physics, Condensed Matter
资助项目CUHK[
文献类型预印本
条目标识符https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/348564
专题物质科学与技术学院
物质科学与技术学院_PI研究组_陈刚组
作者单位
1.Chinese Univ Hong Kong, Dept Phys, Hong Kong, Peoples R China
2.Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230026, Peoples R China
3.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
4.Chongqing Univ, Coll Phys, Chongqing Key Lab Soft Condensed Matter Phys & Smart Mat, Chongqing 400044, Peoples R China
推荐引用方式
GB/T 7714
Jin, Zhipeng,Zhao, Jiangtao,Chen, Gang,et al. Revealing the three-component structure of water with principal component analysis (PCA) on X-ray spectrum. 2021.
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