Large scale MD simulations of nucleation

Jürg Diemand, Raymond Angélil, Kyoko K. Tanaka, Hidekazu Tanaka

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)


We present preliminary results from large scale molecular dynamics (MD) simulations of homogenous vapor to liquid nucleation. The simulations contain between one and eight billion Lennard-Jones atoms and were run for up to 56 million time-steps. The large particle numbers (over 104 times larger than previous simulations, see e.g. [2]) have several advantages: i) Resolving and quantifying nucleation at low supersaturations becomes possible within an accessible number of simulation time-steps, in spite of the very slow nucleation. ii) Even after forming many stable droplets the depletion of the vapor phase is negligible, i.e. the supersaturation remains constant during the simulations. iii) Excellent statistics on liquid droplet abundances and microscopic properties over a wide range in droplet sizes. iv) Simulations can be run efficiently on a large number of cpus. First, direct comparisons to laboratory experiments[6] are now possible: we find excellent agreement in the nucleation rates at kT = 0.3ε and somewhat lower rates in the simulations at kT = 0.4ε. At low temperatures, modified classical nucleation theory significantly underestimates the nucleation rates (by up to 109) and at kT = 1.0ε it overestimates the nucleation rates by up to 105. The semi-phenomenological model[3] matches the nucleation rates and the cluster size distributions found in previous MD simulations at higher supersaturations quite well[2]. But at the lower supersaturations probed here, its predictions differ from the MD results by large factors (up to 103.5). We will also present MD results on cluster size distributions, free energy functions, sticking probabilities and condensation and evaporation rates. The microscopic properties (shapes, density profiles, binding energies, etc.) of the large numbers of droplets formed are presented in a separate contribution to this conference (Angélil et. al).

Original languageEnglish
Title of host publicationNucleation and Atmospheric Aerosols - 19th International Conference
Number of pages4
Publication statusPublished - 2013
Externally publishedYes
Event19th International Conference on Nucleation and Atmospheric Aerosols, ICNAA 2013 - Fort Collins, CO, United States
Duration: 2013 Jun 232013 Jun 28

Publication series

NameAIP Conference Proceedings
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616


Other19th International Conference on Nucleation and Atmospheric Aerosols, ICNAA 2013
Country/TerritoryUnited States
CityFort Collins, CO


  • Lennard-Jones potential
  • drops
  • equations of state
  • molecular dynamics method
  • nucleation
  • solid-vapour transformations

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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