Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 121, 2023 - Issue 19-20: Thermodynamics 2022 Conference
206
Views
0
CrossRef citations to date
0
Altmetric
Thermodynamics 2022 Special Issue (by invitation only)

Hydrogen bonded configurations in liquid water and their correlations with local tetrahedral structures

ORCID Icon, , ORCID Icon & ORCID Icon
Article: e2202265 | Received 17 Oct 2022, Accepted 01 Apr 2023, Published online: 19 Apr 2023
 

Abstract

Hydrogen-bonded structures in liquid water lies at the root of its many anomalous properties. The ability of water to form hydrogen bonds is perceived to be the reason for the formation of locally favored tetrahedral structures (LFTS) in liquid water. These tetrahedral environments also lay the foundation for the two-state theories of water. In molecular dynamics simulations, hydrogen bonds are often assigned between molecules if they satisfy certain geometric or energetic criteria, or a combination of both. Potential of Mean Force landscapes may be used to identify the geometric criteria for identifying hydrogen bonds, and distinguishing ‘ice-like’ hydrogen bonds. In this work, we report the statistical information of hydrogen-bonded structures in liquid water from molecular simulations of the iAMOEBA water model. The fraction of different hydrogen-bonded structures is also compared with the fraction of LFTS molecules to gain insights into the hydrogen-bonded configuration of LFTS molecules. The structure of different hydrogen-bonded configurations, using various structural descriptors is also reported. We find that tetrahedral environments in liquid water (as modeled by the iAMOEBA force-field) are largely, but not exclusively constituted by the molecules that donate and accept two hydrogens each when ‘ice-like’ hydrogen bonds are considered.

GRAPHICAL ABSTRACT

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The authors thank the Scientific Research and Technology Development Project of RIPED, PetroChina (Grant/Award Number: YGJ2019-11-01), and the Department of Chemical and Biochemical Engineering, Technical University of Denmark, for funding the project. Georgios M. Kontogeorgis wishes to thank the European Research Council (ERC) for funding this research under the European Union's Horizon 2020 research and innovation program (grant agreement No. 832460), ERC Advanced Grant Project ‘New Paradigm in Electrolyte Thermodynamics’.
This article is part of the following collections:
Thermodynamics 2022 Conference

Log in via your institution

Log in to Taylor & Francis Online

PDF download + Online access

  • 48 hours access to article PDF & online version
  • Article PDF can be downloaded
  • Article PDF can be printed
USD 61.00 Add to cart

Issue Purchase

  • 30 days online access to complete issue
  • Article PDFs can be downloaded
  • Article PDFs can be printed
USD 886.00 Add to cart

* Local tax will be added as applicable

Related Research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.