Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Radial distribution functions of water: Models vs experiments
KTH, School of Electrical Engineering and Computer Science (EECS), Centres, Centre for High Performance Computing, PDC. Department of Physics, AlbaNova University Center, Stockholm University, Stockholm, SE-10609, Sweden.
2019 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 151, no 4, article id 044502Article in journal (Refereed) Published
Abstract [en]

We study the temperature behavior of the first four peaks of the oxygen-oxygen radial distribution function of water, simulated by the TIP4P/2005, MB-pol, TIP5P, and SPC/E models and compare to experimental X-ray diffraction data, including a new measurement which extends down to 235 K [H. Pathak et al., J. Chem. Phys. 150, 224506 (2019)]. We find the overall best agreement using the MB-pol and TIP4P/2005 models. We observe, upon cooling, a minimum in the position of the second shell simulated with TIP4P/2005 and SPC/E potentials, located close to the temperature of maximum density. We also calculated the two-body entropy and the contributions coming from the first, second, and outer shells to this quantity. We show that, even if the main contribution comes from the first shell, the contribution of the second shell can become important at low temperature. While real water appears to be less ordered at short distance than obtained by any of the potentials, the different water potentials show more or less order compared to the experiments depending on the considered length-scale.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2019. Vol. 151, no 4, article id 044502
National Category
Chemical Sciences Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-262561DOI: 10.1063/1.5100871ISI: 000478625700020PubMedID: 31370526Scopus ID: 2-s2.0-85069934522OAI: oai:DiVA.org:kth-262561DiVA, id: diva2:1361857
Note

QC 20191017

Available from: 2019-10-17 Created: 2019-10-17 Last updated: 2019-10-17Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textPubMedScopus

Authority records BETA

Wikfeldt, Kjartan Thor

Search in DiVA

By author/editor
Wikfeldt, Kjartan Thor
By organisation
Centre for High Performance Computing, PDC
In the same journal
Journal of Chemical Physics
Chemical SciencesPhysical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 76 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf