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- Title
Numerical simulation of water vapor nucleation on electrically neutral nanoparticles.
- Authors
Shevkunov, S. V.
- Abstract
Atomic-level Monte Carlo simulations are performed to calculate the free energy, entropy, and work of nucleation for clusters of more than 6 × 103 water molecules growing on silver iodide crystalline particles of size up to 4 nm at a temperature of 260 K. The Hamiltonian of the system includes explicit expressions for hydrogen bonding energy and Coulomb, dispersion, exchange, and polarization interactions. The work of nucleation exhibits complex behavior depending on the nucleation-site size. With increasing nanoparticle size, clusters become less stable and the probability of crystallization increases. Mutual polarization enhances the bonding between a cluster and a crystalline particle. Cluster growth on relatively large nanoparticles involves two stages characterized by two critical sizes: monolayer growth on the surface and growth normal to the surface. Spontaneous microdroplet polarization involving domain formation is found to occur at the crystal surface. The dependence of the ice-forming activity of an aerosol on particulate size observed in experiments is explained by combined effects of several competing factors, the dominant ones being the stabilizing and destabilizing effects of the nanoparticle electric field.
- Subjects
COMPUTER simulation; WATER vapor transport; ATMOSPHERIC nucleation; NANOPARTICLES; HAMILTONIAN systems; ELECTRIC fields
- Publication
Journal of Experimental & Theoretical Physics, 2009, Vol 108, Issue 3, p447
- ISSN
1063-7761
- Publication type
Article
- DOI
10.1134/S1063776109030091