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

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 homo...

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Bibliographic Details
Published in:AIChE journal 2018-01, Vol.64 (1), p.18-28
Main Authors: Davari, Seyyed Ali, Mukherjee, Dibyendu
Format: Article
Language:English
Subjects:
Al nanoparticles
Clusters
Computer simulation
condensation
Energy consumption
Entropy
evaporation
Free energy
homogeneous nucleation
Ice
Kinetic Monte Carlo
Metals
Monte Carlo simulation
Nanoparticles
Nucleation
Phase transitions
Vapor phases
Vapors
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Summary: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. © 2017 American Institute of Chemical Engineers AIChE J, 63: 18–28, 2018
ISSN:0001-1541
1547-5905
DOI:10.1002/aic.15887