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


Free Energy Molecular Dynamic Simulation Free Energy Change External Work Free Energy Difference 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  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

Personalised recommendations