UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

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

Wolthers, M; Di Tommaso, D; Du, Z; de Leeuw, NH; (2013) Variations in calcite growth kinetics with surface topography: molecular dynamics simulations and process-based growth kinetics modelling. CrystEngComm , 15 (27) pp. 5506-5514. 10.1039/C3CE40249E. Green open access

[thumbnail of wolthers_et_al_2013_crystengcomm.pdf]
Preview
PDF
wolthers_et_al_2013_crystengcomm.pdf
Available under License : See the attached licence file.

Download (756kB)

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.

Type: Article
Title: Variations in calcite growth kinetics with surface topography: molecular dynamics simulations and process-based growth kinetics modelling
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/C3CE40249E
Publisher version: http://dx.doi.org/10.1039/C3CE40249E
Language: English
Additional information: This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1398930
Downloads since deposit
163Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item