Calculation of Cluster-free Energies Using the Jarzynski Relation

  • Hoi Yu Tang
  • Ian J. Ford
Conference paper

Knowledge of the free energy of formation of molecular clusters, based on a microscopic model of the intermolecular interactions, forms the basis of the theoretical understanding of aerosol nucleation. A number of methods have been developed to calculate this quantity, but most are rather time consuming. As an alternative, we have sought to exploit the Jarzynski relation, which is a powerful result in nonequilibrium statistical physics, connecting a free energy change to the mechanical work associated with the change. Thus we plan to pull a cluster apart with external forces over the course of a molecular dynamics simulation and use the Jarzynski relation to evaluate the associated free energy of formation, or rather disassembly. As a first step we have tested the procedure on the separation of a dimer.

Keywords Homogeneous nucleation, free energy

Keywords

Argon 

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References

  1. 1.
    Ford, I.J., Statistical mechanics of nucleation: a review, Proc. Instn. Mech. Engrs 218 Part C: J. Mech. Eng. Sci., 883–899 (2004).Google Scholar
  2. 2.
    Jarzynski, C., Nonequilibrium equality for free energy differences, Phys. Rev. Lett., 78, 2690 (1997).CrossRefADSGoogle Scholar

Copyright information

© Springer 2007

Authors and Affiliations

  • Hoi Yu Tang
    • 1
  • Ian J. Ford
    • 1
  1. 1.Department of Physics and Astronomy and London Centre for NanotechnologyUniversity College LondonUK

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