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Open AccessArticle

Numerical Investigation of Ultrashort Laser-Ablative Synthesis of Metal Nanoparticles in Liquids Using the Atomistic-Continuum Model

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Department of Physics and OPTIMAS Research Center, TU Kaiserslautern, 67663 Kaiserslautern, Germany
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Institute of Physics and Center for Interdisciplinary Nanostructure Science and Technology (CINSaT), University of Kassel, 34125 Kassel, Germany
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Institute of Engineering Physics for Biomedicine (PhysBio), MEPHI, 115409 Moscow, Russia
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Physics Department, ITMO University, 197101 St. Petersburg, Russia
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P. N. Lebedev Physical Institute of Russian Acad. Sci., Leninskiy Pr. 53, 119991 Moscow, Russia
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LP3, Aix Marseille Univ, CNRS, LP3, Campus de Luminy, Case 917, 13288 Marseille, France
*
Authors to whom correspondence should be addressed.
Academic Editor: Tatiana E. Itina
Molecules 2020, 25(1), 67; https://doi.org/10.3390/molecules25010067
Received: 25 November 2019 / Revised: 16 December 2019 / Accepted: 17 December 2019 / Published: 24 December 2019
(This article belongs to the Special Issue Laser Synthesis)
We present a framework based on the atomistic continuum model, combining the Molecular Dynamics (MD) and Two Temperature Model (TTM) approaches, to characterize the growth of metal nanoparticles (NPs) under ultrashort laser ablation from a solid target in water ambient. The model is capable of addressing the kinetics of fast non-equilibrium laser-induced phase transition processes at atomic resolution, while in continuum it accounts for the effect of free carriers, playing a determinant role during short laser pulse interaction processes with metals. The results of our simulations clarify possible mechanisms, which can be responsible for the observed experimental data, including the presence of two populations of NPs, having a small (5–15 nm) and larger (tens of nm) mean size. The formed NPs are of importance for a variety of applications in energy, catalysis and healthcare. View Full-Text
Keywords: pulsed laser ablation in liquids; femtosecond laser ablation; dual nanoparticle distribution; metal nanoparticles pulsed laser ablation in liquids; femtosecond laser ablation; dual nanoparticle distribution; metal nanoparticles
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Ivanov, D.S.; Izgin, T.; Maiorov, A.N.; Veiko, V.P.; Rethfeld, B.; Dombrovska, Y.I.; Garcia, M.E.; Zavestovskaya, I.N.; Klimentov, S.M.; Kabashin, A.V. Numerical Investigation of Ultrashort Laser-Ablative Synthesis of Metal Nanoparticles in Liquids Using the Atomistic-Continuum Model. Molecules 2020, 25, 67.

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