Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations.

@article{Piaggi2017EnhancingEA,
  title={Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations.},
  author={Pablo M Piaggi and Omar Valsson and Michele Parrinello},
  journal={Physical review letters},
  year={2017},
  volume={119 1},
  pages={
          015701
        }
}
  • Pablo M Piaggi, Omar Valsson, Michele Parrinello
  • Published 2017
  • Mathematics, Physics, Medicine
  • Physical review letters
  • Crystallization is a process of great practical relevance in which rare but crucial fluctuations lead to the formation of a solid phase starting from the liquid. As in all first order first transitions, there is an interplay between enthalpy and entropy. Based on this idea, in order to drive crystallization in molecular simulations, we introduce two collective variables, one enthalpic and the other entropic. Defined in this way, these collective variables do not prejudge the structure into… CONTINUE READING

    Figures, Tables, and Topics from this paper.

    Explore Further: Topics Discussed in This Paper

    Citations

    Publications citing this paper.
    SHOWING 1-10 OF 32 CITATIONS

    Predicting polymorphism in molecular crystals using orientational entropy

    Conformational Entropy as Collective Variable for Proteins.

    Calculation of phase diagrams in the multithermal-multibaric ensemble.

    FILTER CITATIONS BY YEAR

    2017
    2020

    References

    Publications referenced by this paper.
    SHOWING 1-10 OF 63 REFERENCES

    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES.

    VIEW 3 EXCERPTS

    Phys

    • O. Valsson, M. Parrinello
    • Rev. Lett. 113, 090601
    • 2014
    VIEW 6 EXCERPTS
    HIGHLY INFLUENTIAL

    Physical Review Letters 63

    VIEW 7 EXCERPTS
    HIGHLY INFLUENTIAL

    Chem

    • J. D. Honeycutt, H. C. Andersen, J. Phys
    • 91, 4950
    • 1987
    VIEW 2 EXCERPTS

    Chem

    • F. Giberti, M. Salvalaglio, M. Mazzotti, M. Parrinello
    • Eng. Sci. 121, 51
    • 2015
    VIEW 3 EXCERPTS

    Chemical Engineering Science 121

    • F. Giberti, M. Salvalaglio, M. Mazzotti, M. Parrinello
    • 51
    • 2015
    VIEW 3 EXCERPTS

    Comput

    • G. A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni, G. Bussi
    • Phys. Commun. 185, 604
    • 2014
    VIEW 1 EXCERPT

    Computer Physics Communications 185

    • G. A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni, G. Bussi
    • 604
    • 2014
    VIEW 2 EXCERPTS

    JANAF thermochemical tables

    VIEW 2 EXCERPTS