Structure of liquid water-a dynamical mixture of tetrahedral and 'ring-and-chain' like structures

Jinfeng Liu, Xiao He, John Zhang

Research output: Contribution to journalArticle

Abstract

The nature of the dynamical hydrogen-bond network of liquid water under ambient conditions has challenged both experimental and theoretical researchers for decades and remains a topic of intense debate. In this work, we addressed the structural issue of the hydrogen-bond network of liquid water based on an accurate ab initio molecular dynamics simulation. The present work showed clearly that liquid water is neither accurately described by a static picture of mostly tetrahedral water molecules nor dominated by "ring-and-chain" like structures. Instead, the structure of water is a dynamical mixture of tetrahedral and 'ring-and-chain' like structures with a slight bias toward the former. On average, each water molecule forms about three hydrogen bonds with the surrounding water molecules. The present accurate ab initio molecular dynamics simulation of liquid water was made possible by using a fragment-based second-order Møller-Plesset perturbation theory (MP2) with a large basis set to treat a large body of water molecules. This level of ab initio theory is sufficiently accurate for describing water interactions, and the simulated structural and dynamical properties of liquid water, including radial distribution functions, diffusion coefficient, dipole moment, etc., are uniformly in excellent agreement with experimental observations.

Original languageEnglish (US)
Pages (from-to)11931-11936
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume19
Issue number19
DOIs
StatePublished - 2017

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Water
rings
Liquids
liquids
water
Hydrogen bonds
Molecules
hydrogen bonds
Molecular dynamics
molecules
molecular dynamics
Dipole moment
Computer simulation
radial distribution
Distribution functions
dipole moments
diffusion coefficient
simulation
perturbation theory
distribution functions

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Structure of liquid water-a dynamical mixture of tetrahedral and 'ring-and-chain' like structures. / Liu, Jinfeng; He, Xiao; Zhang, John.

In: Physical Chemistry Chemical Physics, Vol. 19, No. 19, 2017, p. 11931-11936.

Research output: Contribution to journalArticle

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