Abstract
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.
Highlights
Pulsed laser ablation has emerged as a powerful technique for the synthesis of nanoparticles, which profits from a natural production of nanoclusters during laser–materials interaction [1,2]
Results and Discussions (TTM) approaches, in order to enable the modeling of ultrashort laser pulse interaction with metal targets
The atoms are colored by Central Symmetry Parameter (CSP) for identification of their local structure: solid < 0.08 < defects < 0.12 < liquid < 0.25 < surface < 0.50 < vapor
Summary
Pulsed laser ablation has emerged as a powerful technique for the synthesis of nanoparticles, which profits from a natural production of nanoclusters during laser–materials interaction [1,2]. When ablated in gaseous ambient, the nanoclusters can be deposited on a substrate to form a thin nanostructured film [3,4,5,6,7,8,9], while ablation in a water environment leads to the formation of a colloidal nanoparticle solution [10,11,12,13,14,15,16,17,18] Such a synthesis can lead to exceptional purity of formed nanomaterials, while their properties are often unique and not reproducible by conventional chemical methods. We recently showed that bare Au-based NPs can provide one order of magnitude better electrocatalytic activity toward glucose oxidation compared to all chemically synthesized counterparts [25], prominent response SERS-based bioidentification tasks [26,27], as well as a much-reduced toxicity in biomedical applications [28,29]
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