A ReaxFF molecular dynamics study of polycyclic aromatic hydrocarbon oxidation assisted by nitrogen oxides
Fossil fuel-derived soot poses a persistent problem. A joint reduction is conducted via the
reaction between NO x and soot. The underlying reaction mechanisms of large polycyclic …
reaction between NO x and soot. The underlying reaction mechanisms of large polycyclic …
Molecular dynamics study on the condensation of PAH molecules on quasi soot surfaces
In this paper, the condensation efficiency of polycyclic aromatic hydrocarbon (PAH)
molecules up to coronene, from 500 to 2000 K, is calculated based on hundreds of collisions …
molecules up to coronene, from 500 to 2000 K, is calculated based on hundreds of collisions …
Molecular Dynamics Study on the Capture of Aluminum Particles by Carbon Fibers during the Propagation of Aluminum-Based Energetics
Y Zhou, MR Zachariah - Energy & Fuels, 2024 - ACS Publications
Previous experimental results have shown that carbon fibers (CF) can significantly promote
the propagation of aluminum-based nanothermites and propellants. To explore the …
the propagation of aluminum-based nanothermites and propellants. To explore the …
Characteristics of hydrogen abstraction involved in thermal processing of heavy oil
XS Liu, LT Wang, ZB Huang, PQ Yuan - Chemical Engineering Science, 2024 - Elsevier
The characteristics of H-abstraction during thermal processing of heavy oil were studied
through density functional theory calculations. Homolysis of alkanes produces two alkyl …
through density functional theory calculations. Homolysis of alkanes produces two alkyl …
Continuous soot surface growth over carbene active site through spin density migration and spontaneous dehydrogenation: A DFT study
Surface growth process contributes the majority of soot mass, but the detailed mechanism
remains vague, especially at post-flame zone where reactive radicals like H· are insufficient …
remains vague, especially at post-flame zone where reactive radicals like H· are insufficient …
[PDF][PDF] Nanopartículas de fuligem isoladas agindo como uma fonte eficiente de oxigênio singleto: efeitos da agregação molecular e sua estrutura energética
MLF Vicente, APGA Prado, NV Santos… - Livro de …, 2022 - repositorio.usp.br
As nanopartículas de fuligem (NP) possuem propriedades que as tornam capazes de agir
como fotossensibilizadores (do inglês-photossensitizer-PS), neste trabalho, mostramos que …
como fotossensibilizadores (do inglês-photossensitizer-PS), neste trabalho, mostramos que …
[图书][B] From Soot to Space: Using Quantum Mechanical Methods to Investigate Combustion and Astrochemical Processes
JE Hendrix - 2022 - search.proquest.com
Theoretical models and simulations that describe chemical systems at the quantum
mechanical level of electrons and nuclei have become essential components supporting …
mechanical level of electrons and nuclei have become essential components supporting …