A model based uniquely on condensed phase reactions coupled with the thermal equation is developed to study the initiation and early stage of the redox reaction in Al/CuO nanothermites. It considers the effect of a wetting contact angle between Al and CuO particles, which may be induced by sintering mechanisms and/or the synthesis method. In...
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January 2019 (v1)Journal articleUploaded on: December 4, 2022
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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 -
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 -
September 12, 2016 (v1)Journal article
The DNA-directed assembly of nano-objects has been the subject of many recent studies as a means to construct advanced nanomaterial architectures. Although much experimental in silico work has been presented and discussed, there has been no in-depth consideration of the proper design of single-strand sticky termination of DNA sequences, noted...
Uploaded on: February 28, 2023 -
November 19, 2020 (v1)Journal article
This paper reports the synergetic effects of UV and visible light irradiation on the photocatalytic activity of well-defined nanostructures composed of TiO2 films and Au nanoparticles (NPs). New insights into electronic as well as chemical processes that drive water decomposition were obtained by varying the position of the NPs on top and at...
Uploaded on: December 4, 2022