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Issue 35, 2019
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Low-order many-body interactions determine the local structure of liquid water

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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

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Supplementary files

Article information


Submitted
04 Jul 2019
Accepted
21 Jul 2019
First published
26 Jul 2019

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2019,10, 8211-8218
Article type
Edge Article

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

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