Water is an abundant and essential compound. Water has a simple structure, but it has many strange physical properties. Scientists have been studying the structure of water for more than a century. An international team of researchers, led by a scholar from Hiroshima University, has developed a procedure that will allow them to reproduce the double peak feature of X-ray emission spectroscopy in liquid water.
The study was published in the Physical Review Letters on February 25.
Some scientists have studied water using a two-structure model as they have worked to better understand the structure of liquid water. A uniform, continuous liquid model has been used by other scientists. XES can be used to study substances whose features are not homogeneity.
Scientists have debated how to interpret the XES spectrum of liquid water for over a decade. The research team created the model structures of liquid water with the help of molecular dynamics calculations. Their next step was to use the first principles of quantum mechanical calculations.
The team was able to reproduce the double 1b 1 feature in liquid water. They looked at different effects to determine the shape of the XES spectrum.
The team was able to model the structure of the water using classical simulations. The researchers worked at various temperature points with the bond length and water molecule angles fixed. The researchers were able to reproduce the features of the 1b 1 state that had been observed by other scientists.
To better understand the features they were seeing, the research team classified the XES spectrum based on the different types of hydrogen bonds. The double peak feature in the XES spectrum was observed by them.
The team studied the effect of thermally excited vibrational modes on the XES spectrum after examining the hydrogen bonds. They studied the effects of the nine independent modes they obtained.
The researchers were able to reproduce the XES spectrum of liquid water by looking at the effects of full vibrational modes, O-H stretching, bending, and rotational modes. The hydrogen-bond configuration around the excited water molecule and core-hole inducing dynamics were explained by the procedure.
Some of the long-standing debates surrounding the interpretation of liquid water's structure may be solved by the research of the team. The researchers are looking to the future and see various potential applications for their procedure.
More information: Osamu Takahashi et al, Interpretation of the X-Ray Emission Spectra of Liquid Water through Temperature and Isotope Dependence, Physical Review Letters (2022). DOI: 10.1103/PhysRevLett.128.086002. journals.aps.org/prl/abstract/ … ysRevLett.128.086002 Journal information: Physical Review Letters Citation: New procedure to interpret X-ray emission spectra of liquid water (2022, March 1) retrieved 1 March 2022 from https://phys.org/news/2022-03-procedure-x-ray-emission-spectra-liquid.html This document is subject to copyright. Apart from any fair dealing for the purpose of private study or research, no part may be reproduced without the written permission. The content is provided for information purposes only.
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