# Oxidation and laser synthesis of Ni nanoparticles: an atomistic analysis Motivation

Abderrazak Toulil, Elena Kachan, Yaroslava Yingling, Tatiana Itina

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Abderrazak Toulil, Elena Kachan, Yaroslava Yingling, Tatiana Itina. Oxidation and laser synthesis of Ni nanoparticles: an atomistic analysis Motivation. 2025 EMRS Spring meeting, Symposium O: Laser-matter interaction for life and society: fundamental mechanisms and emerging applications, poster presentation, EMRS, May 2025, Strasbourg, France. ujm-05118104

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Submitted on 18 Jun 2025

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Distributed under a Creative Commons Attribution 4.0 International License
# Oxidation and laser synthesis of Ni nanoparticles: an atomistic analysis

Abderrazak Toulil¹, Elena Kachan¹, Yaroslava Yingling², Tatiana Itina¹

Abderrazak.Toulil@univ-st-etienne.fr

¹ UJM-Saint-Etienne, CNRS, Laboratoire Hubert Curien UMR5516, F-42023 St-Etienne, France

² Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695, United States

## Motivation

Nickel nanoparticles (NiNPs) have garnered significant research attention due to their remarkable ferromagnetic properties, such as magneto-crystalline anisotropy, high coercivity, and chemical stability, which make them suitable for various applications. A promising approach for their synthesis is laser ablation, a method that enables the scalable, clean, and efficient production, excitation, fragmentation, and conjugation of diverse nanostructures. Molecular dynamics simulations have been employed to investigate the mechanisms underlying the laser-assisted synthesis of NiNPs and their oxidation processes. This work aims to investigate the effect of temperature, heating and cooling rate on the NiNPS oxidation and enhance the understanding of their synthesis using femtosecond laser technology.

**Keywords** : Nanoparticles, Laser, Oxidation, Molecular Dynamics

## Introduction

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Overview of the primary motivations: enhancing plasmonic properties, improving non-plasmonic and hybrid plasmonic functionalities, and achieving superior overall performance.[1]

### Catalyse

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Fe₃O₄@PEI NPs (A) and spiky Fe₃O₄@Au NPs (B) [2]

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Laser synthesis in Liquid of oxide nanoparticles and related nanostructure. [1]

### Dépollution de l'eau

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Magnetic nanoparticles for drinking water. [3]

## Inside the Reaction: Simulating Oxidation Atom by Atom

* MD simulation is implemented by employing the largescale atomic/molecular massively parallel simulator (LAMMPS) software.

* The Ni nanoparticle is modeled by the (FCC) unit with a lattice constant of 0.352 nm.

* The box contains Nickel nanoparticles with a diameter range of 3–8 nm with dioxygen as an environment.

* Periodic boundary conditions were set.

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### ReaxFF: Making Chemistry Mechanical

$$E_{\text{sys}} = E_{\text{bond}} + E_{\text{under}} + E_{\text{over}} + E_{\text{lp}} + E_{\text{val}} + E_{\text{pen}} + E_{\text{tors}} + E_{\text{conj}} + E_{\text{vdWaals}} + E_{\text{Coulomb}}$$

* **ReaxFF:** Bond-order-dependent reactive force field

* **Bond Order** $\leftrightarrow$ **Bond Distance & Bond Energy:** Captures bond formation and breaking

* **Many-body Interactions:** Valence angles & torsions modeled via bond order

* **Smooth Energy Decay:** Energy terms vanish as bonds dissociate

* **Nonbonded Interactions:**

* **Coulomb** and **van der Waals** between all atom pairs

* **Short-range Shielding:** Prevents unphysical close interactions

## When Size Matters: Oxidation from 3 to 8 nm

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## From Cool to Hot: Oxidation Shift

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## Laser Pulse Effects: Short & Ultrashort

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## Conclusions

The oxidation of Ni nanoparticles was studied using reactive molecular dynamics simulations, showing that the oxidation rate increases with nanoparticle size and temperature. Our next study will investigate the laser effect on oxidation, incorporating a Two-Temperature Model (TTM) to account for laser-induced electron heating.

[1] ChemPhysChem, Volume: 23, Issue: 21, First published: 03 May 2022, DOI: (10.1002/cphc.202200136)

[2] F. Zou et al. Magnetically Recyclable Catalytic Activity of Spiky Magnetoplasmonic Nanoparticle? RSC Advances, DOI: 10.1039/C5RA08425C

[3] K. Simeonidis et al. Optimizing magnetic nanoparticles for drinking water technology: The case of Cr(VI) https://doi.org/10.1016/j.scitotenv.2015.04.033

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Université
Jean Monnet
Saint-Étienne

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Laboratoire
Hubert Curien
UMR • CNRS • 5516 • Saint-Étienne

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MANUTECH
SLEIGHT
Université de Lyon