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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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Publication details

The article was received on 04 Jul 2019, accepted on 21 Jul 2019 and first published on 26 Jul 2019


Article type: Edge Article
DOI: 10.1039/C9SC03291F
Chem. Sci., 2019, Advance Article
  • Open access: Creative Commons BY license
    All publication charges for this article have been paid for by the Royal Society of Chemistry

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    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, Advance Article , DOI: 10.1039/C9SC03291F

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