Jump to main content
Jump to site search

Issue 27, 2013
Previous Article Next Article

Variations in calcite growth kinetics with surface topography: molecular dynamics simulations and process-based growth kinetics modelling

Author affiliations

Abstract

It is generally accepted that cation dehydration is the rate-limiting step to crystal growth from aqueous solution. Here we employ classical molecular dynamics simulations to show that the water exchange frequency at structurally distinct calcium sites in the calcite surface varies by about two orders of magnitude. The decrease in water exchange frequency with progressive embedding of surface calcium ions is thought to be rate limiting to subsequent attachment of carbonate ions during calcite growth. Therefore, a process-based calcite growth kinetics model, reparameterized using the water exchange frequencies computed from molecular dynamics simulations, is used to illustrate the impact of these variations on kink-formation rate, step velocities and bulk growth rate. The calculated frequencies of kink formation show a strong variation with surface structures, which can be amplified depending on the saturation state and calcium to carbonate ratio of the solution. Modelled and measured step velocities and bulk growth rates are generally in agreement, showing that variations in calcite growth rates and step velocities observed experimentally might be at least partially induced by surface topography.

Graphical abstract: Variations in calcite growth kinetics with surface topography: molecular dynamics simulations and process-based growth kinetics modelling

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 05 Feb 2013, accepted on 24 May 2013 and first published on 30 May 2013


Article type: Paper
DOI: 10.1039/C3CE40249E
Citation: CrystEngComm, 2013,15, 5506-5514
  • Open access: Creative Commons BY license
  •   Request permissions

    Variations in calcite growth kinetics with surface topography: molecular dynamics simulations and process-based growth kinetics modelling

    M. Wolthers, D. Di Tommaso, Z. Du and N. H. de Leeuw, CrystEngComm, 2013, 15, 5506
    DOI: 10.1039/C3CE40249E

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author