Empirical force fields for complex hydrated calcio-silicate layered materials.

@article{Shahsavari2011EmpiricalFF,
  title={Empirical force fields for complex hydrated calcio-silicate layered materials.},
  author={Rouzbeh Shahsavari and Roland J.-M. Pellenq and Franz J. Ulm},
  journal={Physical chemistry chemical physics : PCCP},
  year={2011},
  volume={13 3},
  pages={
          1002-11
        }
}
The use of empirical force fields is now a standard approach in predicting the properties of hydrated oxides which are omnipresent in both natural and engineering applications. Transferability of force fields to analogous hydrated oxides without rigorous investigations may result in misleading property predictions. Herein, we focus on two common empirical force fields, the simple point charge ClayFF potential and the core-shell potential to study tobermorite minerals, the most prominent family… CONTINUE READING

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