Atomistic simulations of calcite nanoparticles and their interaction with water

David J. Cooke, James A. Elliott

Research output: Contribution to journalArticlepeer-review

32 Citations (Scopus)


Molecular dynamics (MD) simulations have been used to study the stability of calcite nanoparticles ranging in size from 18 to 324 f.u., both in vacuo and in the presence of explicit water molecules. In vacuo, the smallest particles become highly disordered during the MD simulation due to rotation and translation of the undercoordinated C O3 2- anions at the edges of the particles. As the nanoparticle size increases, the influence of the fully coordinated bulk ions begins to dominate and long-range order is seen both in the Ca-C pair distribution functions and in the degree of rotational order of the C O3 2- anions. However, when explicit water is added to the system, the molecules in the first hydration layer complete the coordination shell of the surface ions, preserving structural order even in the smallest of the nanoparticles. Close to particle surface, the structure of the water itself shows features similar to those seen close to planar periodic (10 1- 4) surfaces, although the molecules are far less tightly bound.

Original languageEnglish
Article number104706
JournalJournal of Chemical Physics
Issue number10
Early online date12 Sep 2007
Publication statusPublished - 14 Sep 2007
Externally publishedYes


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