Issue 35, 2019

Low-order many-body interactions determine the local structure of liquid water

Abstract

Despite its apparent simplicity, water displays unique behavior across the phase diagram which is strictly related to the ability of the water molecules to form dense, yet dynamic, hydrogen-bond networks that continually fluctuate in time and space. The competition between different local hydrogen-bonding environments has been hypothesized as a possible origin of the anomalous properties of liquid water. Through a systematic application of the many-body expansion of the total energy, we demonstrate that the local structure of liquid water at room temperature is determined by a delicate balance between two-body and three-body energies, which is further modulated by higher-order many-body effects. Besides providing fundamental insights into the structure of liquid water, this analysis also emphasizes that a correct representation of two-body and three-body energies requires sub-chemical accuracy that is nowadays only achieved by many-body models rigorously derived from the many-body expansion of the total energy, which thus hold great promise for shedding light on the molecular origin of the anomalous behavior of liquid water.

Graphical abstract: Low-order many-body interactions determine the local structure of liquid water

Supplementary files

Article information

Article type
Edge Article
Submitted
04 জুলাই 2019
Accepted
21 জুলাই 2019
First published
26 জুলাই 2019
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2019,10, 8211-8218

Low-order many-body interactions determine the local structure of liquid water

M. Riera, E. Lambros, T. T. Nguyen, A. W. Götz and F. Paesani, Chem. Sci., 2019, 10, 8211 DOI: 10.1039/C9SC03291F

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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