Numerical simulation of water vapor nucleation on electrically neutral nanoparticles

Journal Article · Sun Mar 15 00:00:00 EDT 2009 · Journal of Experimental and Theoretical Physics

DOI:https://doi.org/10.1134/S1063776109030091· OSTI ID:21246930

Shevkunov, S. V. ^[1]

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1. St. Petersburg State Polytechnic University (Russian Federation), E-mail: [e-mail]

Atomic-level Monte Carlo simulations are performed to calculate the free energy, entropy, and work of nucleation for clusters of more than 6 x 10{sup 3} 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.

• OSTI ID: 21246930
• Journal Information: Journal of Experimental and Theoretical Physics, Vol. 108, Issue 3; Other Information: DOI: 10.1134/S1063776109030091; Copyright (c) 2009 Pleiades Publishing, Ltd; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7761
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
AEROSOLS
COMPUTERIZED SIMULATION
CRITICAL SIZE
CRYSTAL GROWTH
CRYSTALLIZATION
CRYSTALS
ELECTRIC FIELDS
ENTROPY
FREE ENERGY
HAMILTONIANS
HYDROGEN
ICE
MONTE CARLO METHOD
NANOSTRUCTURES
NUCLEATION
PARTICLES
POLARIZATION
SILVER IODIDES
WATER
WATER VAPOR