Jump to main content
Jump to site search

Issue 1, 2016
Previous Article Next Article

Using simulation to understand the structure and properties of hydrated amorphous calcium carbonate

Author affiliations

Abstract

We report results from studies using four different protocols to prepare hydrated amorphous calcium carbonate, ranging from random initial structures to melting hydrated mineral structures. All protocols give good agreement with experimental X-ray structure factors. However, the thermodynamic properties, ion coordination environments, and distribution of water for the structures produced by the protocols show statistically significant variation depending on the protocols used. We discuss the diffusivity of water through the various structures and its relation to experiments. We show that one protocol (based on melting ikaite) gives a structure where the water is mobile, due to the presence of porosity in the amorphous structure. We conclude that our models of hydrated amorphous calcium carbonate do give a range of behaviour that resembles that observed experimentally, although the variation is less marked in the simulations than in experiments.

Graphical abstract: Using simulation to understand the structure and properties of hydrated amorphous calcium carbonate

Back to tab navigation

Publication details

The article was received on 01 Aug 2015, accepted on 18 Nov 2015 and first published on 26 Nov 2015


Article type: Paper
DOI: 10.1039/C5CE01536G
Author version
available:
Download author version (PDF)
CrystEngComm, 2016,18, 92-101

  •   Request permissions

    Using simulation to understand the structure and properties of hydrated amorphous calcium carbonate

    R. Innocenti Malini, Y. G. Bushuev, S. A. Hall, C. L. Freeman, P. M. Rodger and J. H. Harding, CrystEngComm, 2016, 18, 92
    DOI: 10.1039/C5CE01536G

Search articles by author

Spotlight

Advertisements