Understanding fragility in supercooled Lennard-Jones mixtures. II. Potential energy surface.

@article{Coslovich2007UnderstandingFI,
  title={Understanding fragility in supercooled Lennard-Jones mixtures. II. Potential energy surface.},
  author={Daniele Coslovich and Giorgio Pastore},
  journal={The Journal of chemical physics},
  year={2007},
  volume={127 12},
  pages={124505}
}
The connection between isobaric fragility and the properties of high-order stationary points of the potential energy surface in different supercooled Lennard-Jones mixtures was investigated. The increase of effective activation energies upon supercooling appears to be driven by the increase of average potential energy barriers measured by the energy dependence of the fraction of unstable modes. Such an increase is sharper, the more fragile the mixture. Correlations between fragility and other… CONTINUE READING