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

Chemical Science
Marc RieraFrancesco Paesani

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.

References

Feb 24, 2001·Nature·J R Errington, P G Debenedetti
Nov 1, 1994·Chemical Reviews·M J Elrod, R J Saykally
Mar 3, 2007·Science·Robert BukowskiAd van der Avoird
Apr 14, 2007·Physical Chemistry Chemical Physics : PCCP·David P TewChristof Hättig
Dec 18, 2007·The Journal of Chemical Physics·Thomas B AdlerHans-Joachim Werner
Mar 5, 2008·The Journal of Chemical Physics·Kirk A PetersonHans-Joachim Werner
Feb 12, 2009·The Journal of Chemical Physics·Gerald KniziaHans-Joachim Werner
Apr 10, 2009·The Journal of Physical Chemistry. a·Desiree M Bates, Gregory S Tschumper
Apr 24, 2009·The Journal of Physical Chemistry. B·Francesco Paesani, Gregory A Voth
Aug 14, 2009·The Journal of Chemical Physics·Yimin WangJoel M Bowman
Apr 5, 2011·The Journal of Chemical Physics·Soohaeng Yoo, Sotiris S Xantheas
Sep 14, 2011·The Journal of Physical Chemistry. a·Berhane TemelsoGeorge C Shields
Dec 16, 2011·The Journal of Chemical Physics·Urszula GóraKrzysztof Szalewicz
Aug 12, 2014·Journal of Chemical Theory and Computation·Gregory R MeddersFrancesco Paesani
Dec 9, 2015·Nature Communications·Anders Nilsson, Lars G M Pettersson
Apr 7, 2016·Chemical Reviews·Michele CeriottiThomas E Markland
May 18, 2016·Chemical Reviews·Gerardo Andrés CisnerosFrancesco Paesani
Jun 10, 2016·The Journal of Chemical Physics·Narbe Mardirossian, Martin Head-Gordon
Jul 6, 2016·Chemical Reviews·Paola GalloLars Gunnar Moody Pettersson
Dec 13, 2016·The Journal of Physical Chemistry Letters·Narbe MardirossianMartin Head-Gordon
Mar 16, 2017·The Journal of Physical Chemistry Letters·Ondrej Marsalek, Thomas E Markland
Aug 18, 2018·The Journal of Physical Chemistry Letters·Luis Ruiz PestanaTeresa Head-Gordon

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Citations

Apr 10, 2020·The Journal of Chemical Physics·Tatsuya Ishiyama
May 13, 2020·Proceedings of the National Academy of Sciences of the United States of America·Kamal SharkasJuan E Peralta
Jul 16, 2020·Nature Communications·Sebastian Dick, Marivi Fernandez-Serra
Dec 24, 2019·Frontiers in Molecular Biosciences·Josef Melcr, Jean-Philip Piquemal
Jan 8, 2020·Journal of Chemical Theory and Computation·Subrata JanaPrasanjit Samal
Nov 15, 2020·Nature Communications·Bartomeu MonserratBingqing Cheng
May 25, 2021·Journal of Chemical Theory and Computation·Vinícius Wilian D CruzeiroAndreas W Götz
May 27, 2021·Journal of Chemical Theory and Computation·Eleftherios LambrosFrancesco Paesani
Jun 25, 2021·The Journal of Physical Chemistry Letters·Janus J Eriksen
Aug 10, 2021·Journal of Chemical Theory and Computation·Eleftherios LambrosFrancesco Paesani
Nov 21, 2020·Journal of Chemical Theory and Computation·Eleftherios LambrosFrancesco Paesani
Jun 12, 2020·The Journal of Physical Chemistry. a·Shane CarlsonRoland R Netz
Jun 27, 2020·Journal of Chemical Theory and Computation·Timothy T DuignanX S Zhao
Apr 7, 2020·Journal of Chemical Theory and Computation·Colin K EganFrancesco Paesani
Jun 10, 2020·The Journal of Physical Chemistry. B·Chenghan Li, Jessica M J Swanson
Nov 25, 2020·The Journal of Physical Chemistry. B·Marc RieraFrancesco Paesani
Mar 5, 2020·Journal of Chemical Theory and Computation·Marc RieraFrancesco Paesani

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Methods Mentioned

BETA
X-ray

Software Mentioned

SAMBA
pol
MOLPRO
ω B97M
B97M
Chem
MB
PIMD
revPBE
rV

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