umu.sePublications
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
Molecular Dynamics Simulations of Water and Sodium Diffusion in Smectite Interlayer Nanopores as a Function of Pore Size and Temperature
Umeå University, Faculty of Science and Technology, Department of Chemistry.
2014 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, no 2, 1001-1013 p.Article in journal (Refereed) Published
Abstract [en]

The diffusion coefficients (D) of water and solutes in nanoporousNa-smectite clay barriers have been widely studied because of their importancein high-level radioactive waste (HLRW) management and in the isolation of contaminated sites. However, few measurements have been carried out at the high temperatures that are expected to occur in HLRW repositories. We address this knowledge gap by using molecular dynamics (MD) simulations to predict the temperature dependence of diffusion in clay interlayer nanopores, expressed as a pore scale activation energy of diffusion (Ea). Our sensitivity analysis shows that accurate prediction of pore scale Dand Eavalues requires careful consideration of the influence of pore size, simulation cell size, and clay structure flexibility on MD simulation results. We find that predicted Dvalues in clay interlayer nanopores are insensitive to the size of the simulation cell (contrary to the behavior observed in simulation of bulk liquid water) but sensitive to the vibrational motions of clay atoms (particularly in the smallest pores investigated here, the one-, two-, and three-layer hydrates). Our predicted DandEavalues are consistent with experimental data. They reveal,for both water and Na+, that Eaincreases by∼6 kJ mol−1with increasing confinement, when going from bulk liquid water to theone-layer hydrate of Na-montmorillonite.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2014. Vol. 118, no 2, 1001-1013 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:umu:diva-128937DOI: 10.1021/jp408884gOAI: oai:DiVA.org:umu-128937DiVA: diva2:1058058
Available from: 2016-12-20 Created: 2016-12-20 Last updated: 2016-12-20

Open Access in DiVA

No full text

Other links

Publisher's full texthttp://dx.doi.org/10.1021/jp408884g

Search in DiVA

By author/editor
Holmboe, Michael
By organisation
Department of Chemistry
In the same journal
The Journal of Physical Chemistry C
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 32 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