Revealing the three-component structure of water with principal component analysis (PCA) on X-ray spectrum

TL;DR

This study combines PCA of X-ray spectra with MD simulations to experimentally identify three fundamental components in water, enhancing understanding of its unique properties and anomalies.

Contribution

It provides the first experimental evidence of water's three-component structure, linking spectral analysis with molecular configurations.

Findings

Identification of three water components with distinct structures and densities.

Observation of temperature-dependent variations in component proportions.

Structural characterization of the third component with five hydrogen bonds on a spherical surface.

Abstract

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 $^{\circ}$C to 30 $^{\circ}$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.