ReaxFF molecular dynamics is employed to investigate interactions between water, ethanol, their mixture, and hydrated TiO2(101) surfaces. Water maintains hydration, while exchanging both hydrogen and oxygen atoms with the surface. Ethanol dissociates, leading to the formation of ethoxy radicals (CH3CH2O) permanently attached to the surface,...
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May 2024 (v1)Journal articleUploaded on: February 23, 2024
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November 8, 2024 (v1)Journal article
This paper investigates the thermochemistry of the heterogeneous Al/CuO thermite reaction through density functional theory calculations. We examine the interactions of atomic Al, Cu, O, as well as O2, AlO, Al2O, AlO2, Al2O2 molecular species, with Al(111), Cu(111), and Al2O3 (γ and amorphous) surfaces, all of which being condensed phase...
Uploaded on: January 13, 2025 -
June 2022 (v1)Journal article
This theoretical work aims to understand the influence of nanopores at CuO-Al nanothermite interfaces on the initial stage of thermite reaction. ReaxFF molecular dynamics simulations were run to investigate the chemical and structural evolution of the reacting interface between the fuel, Al, and oxidizer, CuO, between 400 and 900 K and...
Uploaded on: December 3, 2022 -
July 31, 2024 (v1)Journal article
Hydrated ruthenium dioxide (RuO2 ) stands out as the archetype of pseudocapacitive materials, renowned for its outstanding capacitance and remarkable stability for supercapacitor applications. Herein, we introduce a model of amorphous low-density hydrous RuO2 for supercapacitors, utilizing a combined approach of ab initio molecular dynamics...
Uploaded on: January 13, 2025 -
December 1, 2019 (v1)Conference paper
International audience
Uploaded on: December 3, 2022 -
September 11, 2023 (v1)Conference paper
Mixtures of metal/metal-oxide, commonly known as thermite, can burn in a self-sustained reaction with an ultra-high energy density [1-2]. The high combustion temperature, safety, and tunability of thermites make it possible to produce totally novel pyrotechnical devices for inspace maneuvers (stage separation, pulse power generation for...
Uploaded on: November 25, 2023