The paper elucidates the main driving mechanisms at play during the early stage of the Ti/CuO thermite reaction using reactive forcefields in the frame of molecular dynamics calculations.
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2023 (v1)Journal articleUploaded on: April 20, 2023
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September 29, 2023 (v1)Journal article
We conducted an extensive investigation using density functional theory (DFT) calculations and ReaxFF molecular dynamics (MD) simulations to elucidate the mechanisms of desulfurization and denitrogenation on Cu (100) surfaces. This study encompassed both pristine surfaces and those modified with Pt or Rh transition metals. Our primary objective...
Uploaded on: October 14, 2023 -
September 2022 (v1)Journal article
This paper reports on the mechanisms of CuO decomposition and its associated phase transformation into Cu2O, as a fundamental step of thermite materials reaction, where CuO serves as the oxidizer. Frenkel pair defects in perfect bulk CuO show extremely high formation energy (>4 eV) indicating that its decomposition initiates at...
Uploaded on: December 4, 2022 -
May 2024 (v1)Journal article
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,...
Uploaded on: February 23, 2024 -
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 -
May 2023 (v1)Journal article
In this study, using molecular dynamics simulations in combination with the embedded-atom approach, we investigate the effect of cooling rate on the microstructural evolution and the glass formation process of Silver monatomic metallic glass. In order to accomplish our investigation, we have utilised a variety of analytical techniques,...
Uploaded on: October 11, 2023 -
May 18, 2023 (v1)Conference paper
The purpose of this study is to examine the microstructural properties of Ni pure metallic glass and to uncover how the system reacts when subjected to mechanical pressure during tensile testing. Molecular dynamics simulations, in conjunction with the embedded-atom approach, were used to carry out the investigation. The local structure of the...
Uploaded on: November 25, 2023 -
December 2023 (v1)Journal article
In this study, we investigate Fe metallic glass under pressures from 0 to 20 GPa and cooling rates of 5 × 1012 to 1014 K/s using molecular dynamics (MD) simulations with an embedded-atom potential (EAM). Increasing pressure enhances brittleness, indicating a higher barrier energy for the glass transition. Higher pressures narrow the glass...
Uploaded on: October 13, 2023 -
June 21, 2023 (v1)Publication
The development of valuable materials for photovoltaics is occurring at a rapid pace, particularly in the area of perovskite materials. The present study examines the impact of doping on the perovskite FAPbI 3 using varying percentages of tin. The researchers utilized Density Functional Theory DFT to optimize and determine the electronic and...
Uploaded on: October 11, 2023