Change search
ReferencesLink to record
Permanent link

Direct link
Structure of liquid carbon dioxide at pressures up to 10 GPa
University of Paris 06, France.
CEA, France.
University of Paris 06, France.
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering. University of Paris 06, France.
Show others and affiliations
2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 94, no 1, 014201Article in journal (Refereed) PublishedText
Abstract [en]

The short-range structure of liquid carbon dioxide is investigated at pressures (P) up to 10 GPa and temperatures (T) from 300 to 709 K by means of x-ray diffraction experiments in a diamond anvil cell (DAC) and classical molecular dynamics (MD) simulations. The molecular x-ray structure factor could be measured up to 90 nm(-1) thanks to the use of a multichannel collimator which filters out the large x-ray scattered signal from the diamond anvils. The experimental data show that the short-range structure of fluid CO2 is anisotropic and continuously changes from a low density to a high density form. The MD simulations are used to extract a detailed three-dimensional analysis of the short-range structure over the same P-T range as the experiment. This reveals that upon compression, a fraction of the molecules in the first-neighbor shell change orientation from the (distorted) T shape to the slipped parallel configuration, accounting for the observed structural changes. The local arrangement is found similar to that of the Pa (3) over bar solid at low density and to that of the Cmca crystal at high density. The comparison with other simple quadrupolar liquids, either diatomic (I-2) or triatomic (CS2), suggests that this structural evolution with density is a general one for these systems.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2016. Vol. 94, no 1, 014201
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-130388DOI: 10.1103/PhysRevB.94.014201ISI: 000379699600002OAI: oai:DiVA.org:liu-130388DiVA: diva2:952731
Note

Funding Agencies|ESRF [HD-463]; Agence Nationale de la Recherche [ANR 13-BS04-0015]; Grand Equipement National de Calcul Intensif French National Supercomputing Facility [x2013091387]

Available from: 2016-08-15 Created: 2016-08-05 Last updated: 2016-09-08

Open Access in DiVA

fulltext(2398 kB)2 downloads
File information
File name FULLTEXT01.pdfFile size 2398 kBChecksum SHA-512
e7e71d53988f523a7393c09e4a2705d9ff51927f1aa0312a91e3054cc6aa6072440ee82038ce362cbf2a7895f6c62e2a14aff3c378de501314ca4d3ef7bdb169
Type fulltextMimetype application/pdf

Other links

Publisher's full text

Search in DiVA

By author/editor
Raza, Zamaan
By organisation
Department of Physics, Chemistry and BiologyFaculty of Science & Engineering
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar
Total: 2 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 22 hits
ReferencesLink to record
Permanent link

Direct link