Computational Modeling for Fate, Transport and Evolution of Energetic Metal Nanoparticles Grown via Aerosol Route

Mukherjee, Dibyendu; Davari, Seyyed Ali

doi:10.1007/978-3-319-59208-4_9

Cited by 2 publications

(1 citation statement)

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“…Homogeneous nucleation is a kinetically disfavored process that involves surmounting a nucleation barrier during the vapor phase cooling of monomers. The process leads to cluster growth via collisions and/or condensation of monomers, or cluster decomposition into smaller clusters and monomers via evaporation . The processes continue until a critical nucleus is formed as a new phase perched atop the nucleation barrier.…”

Section: Introductionmentioning

confidence: 99%

Kinetic Monte Carlo simulation for homogeneous nucleation of metal nanoparticles during vapor phase synthesis

Davari

Mukherjee

2017

AIChE Journal

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We present a free-energy driven kinetic Monte Carlo model to simulate homogeneous nucleation of metal nanoparticles (NPs) from vapor phase. The model accounts for monomer-cluster condensations, cluster-cluster collisions, and cluster evaporations simultaneously. Specifically, we investigate the homogeneous nucleation of Al NPs starting with different initial background temperatures. Our results indicate good agreement with earlier phenomenological studies using the Gibbs' free energy formulation from Classical Nucleation Theory (CNT). Furthermore, nucleation rates for various clusters are calculated through direct cluster observations. The steady-state nucleation rate estimated using two different approaches namely, the Yasuoka-Matsumoto (YM) and mean first passage time (MFPT) methods indicate excellent agreement with each other. Finally, our simulation results depict the expected increase in the entropy of mixing as clusters approach the nucleation barrier, followed by its subsequent drastic loss after the critical cluster formation resulting from first-order phase transitions.In the first stage (S1), nucleation rates are approximately constant, while in the second stage (S2), generation of new nuclei stops.

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Section: Introductionmentioning

confidence: 99%