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
Fluctuations in ambient water
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
2012 (English)In: Journal of Molecular Liquids, ISSN 0167-7322, E-ISSN 1873-3166, Vol. 176, no SI, 2-16 p.Article in journal (Refereed) Published
Abstract [en]

We emphasize the importance in simulations of water of reproducing the isothermal compressibility, dependent on density fluctuations in the liquid, for a correct description of structural fluctuations in simulated water. From x-ray spectroscopy a strict bimodality in terms of fluctuations between high- (HDL) and low-density (LDL) forms of the liquid has been reported. The inherent structure in simulations, i.e. the structure quenched to 0 K, is found to be bimodal in terms of HDL and LDL in close correspondence to x-ray spectroscopy. This is, however, smeared out in the real structure where temperature is included. We suggest that the local minima for the HDL and LDL local structures in the simulation need to be deeper and propose that many-body electronic structure effects and non-local van der Waals interactions will be important in this respect. Much larger simulations than hitherto considered are likely necessary to catch the effects of both thermal and structural fluctuations in the simulated liquid. Since structural fluctuations can be expected to significantly affect the dynamics in the liquid it is important that these are taken properly into account when discussing hydrogen-bond breaking and reformation. Here it is essential that the model used correctly reproduces the temperature and pressure dependence in thermodynamic response functions.

Place, publisher, year, edition, pages
2012. Vol. 176, no SI, 2-16 p.
Keyword [en]
Water, Fluctuations, Compressibility, X-ray scattering, Dynamics
National Category
Physical Chemistry Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:su:diva-87678DOI: 10.1016/j.molliq.2012.06.021ISI: 000313090600002OAI: oai:DiVA.org:su-87678DiVA: diva2:605894
Conference
Annual Meeting of the European-Molecular-Liquids-Group (EMLG)/Japanese-Molecular-Liquids-Group (JMLG), SEP 11-15, 2011, Warsaw, POLAND
Note

AuthorCount:3;

Available from: 2013-02-15 Created: 2013-02-14 Last updated: 2017-12-06Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Nilsson, AndersPettersson, Lars G. M.
By organisation
Department of Physics
In the same journal
Journal of Molecular Liquids
Physical ChemistryAtom and Molecular Physics and Optics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 27 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