Reverse Monte Carlo investigations concerning recent isotopic substitution neutron diffraction data on liquid water

Ildikó Pethes, L. Pusztai

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Although liquid water has been studied for many decades by (X-ray and neutron) diffraction measurements, new experimental results keep appearing, virtually every year. The reason for this is that neither X-ray nor neutron diffraction data are trivial to correct and interpret for this essential substance. Since X-rays are somewhat insensitive to hydrogen, neutron diffraction with (most frequently, H/D) isotopic substitution is vital for investigating the most important feature in water: hydrogen bonding. Here, the two very recent sets of neutron diffraction data are considered, both exploiting the contrast between light and heavy hydrogen, 1H and 2H, in different ways. Reverse Monte Carlo structural modeling is applied for constructing large structural models that are as consistent as possible with all experimental information, both in real and reciprocal spaces. The method has also proven to be useful for revealing where possible small inconsistencies appear during primary data processing: for one neutron data set, it is the molecular geometry that may not be maintained within reasonable limits, whereas for the other set, it is one of the (composite) radial distribution functions that cannot be modeled at the same (high) level as the other three functions. Nevertheless, details of the local structure around the hydrogen bonds appear very much the same for both data sets: the most probable hydrogen bond angle is straight, and the nearest oxygen neighbors of a central oxygen atom occupy approximately tetrahedral positions.

Original languageEnglish
Pages (from-to)111-116
Number of pages6
JournalJournal of Molecular Liquids
Volume212
DOIs
Publication statusPublished - Dec 1 2015

Fingerprint

Neutron diffraction
neutron diffraction
Substitution reactions
substitutes
Hydrogen bonds
Water
Liquids
liquids
Hydrogen
water
hydrogen
hydrogen bonds
Oxygen
X rays
x rays
radial distribution
Distribution functions
oxygen atoms
Neutrons
distribution functions

Keywords

  • Computer modeling
  • Liquid structure
  • Reverse Monte Carlo
  • Water

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Electronic, Optical and Magnetic Materials
  • Materials Chemistry

Cite this

Reverse Monte Carlo investigations concerning recent isotopic substitution neutron diffraction data on liquid water. / Pethes, Ildikó; Pusztai, L.

In: Journal of Molecular Liquids, Vol. 212, 01.12.2015, p. 111-116.

Research output: Contribution to journalArticle

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