Calcite surface structure and reactivity: molecular dynamics simulations and macroscopic surface modelling of the calcite-water interface.

@article{Wolthers2012CalciteSS,
  title={Calcite surface structure and reactivity: molecular dynamics simulations and macroscopic surface modelling of the calcite-water interface.},
  author={Mari{\"e}tte Wolthers and Devis Di Tommaso and Zhongjie Du and Nora H de Leeuw},
  journal={Physical chemistry chemical physics : PCCP},
  year={2012},
  volume={14 43},
  pages={15145-57}
}
Calcite-water interactions are important not only in carbon sequestration and the global carbon cycle, but also in contaminant behaviour in calcite-bearing host rock and in many industrial applications. Here we quantify the effect of variations in surface structure on calcite surface reactivity. Firstly, we employ classical Molecular Dynamics simulations of calcite surfaces containing an etch pit and a growth terrace, to show that the local environment in water around structurally different… CONTINUE READING

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