A variational approach to nucleation simulation.

@article{Piaggi2016AVA,
  title={A variational approach to nucleation simulation.},
  author={Pablo M. Piaggi and Omar Valsson and Michele Parrinello},
  journal={Faraday discussions},
  year={2016},
  volume={195},
  pages={
          557-568
        }
}
We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular dynamics simulations. Therefore we use a recently developed enhanced sampling method [Valsson and Parrinello, Phys. Rev. Lett.113, 090601 (2014)] based on the variational determination of a bias potential. We differ from previous applications of this method in that… CONTINUE READING
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