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From electronic structure to model application of key reactions for gasoline/alcohol combustion: Hydrogen-atom abstractions by CH3Ȯ radical
KK Yalamanchi, X Bai, ND Fernando, AS Lua… - Combustion and …, 2023 - Elsevier
H-atom abstraction by methoxy radical (CH 3 Ȯ) plays an important role in capturing the
kinetics of reactions between gasoline components and alcohols. This study focuses on …
kinetics of reactions between gasoline components and alcohols. This study focuses on …
Computational thermochemistry of oxygenated polycyclic aromatic hydrocarbons and relevant radicals
Oxygenated polycyclic aromatic hydrocarbons (OPAHs) have attracted growing attention
due to their toxicological harmfulness and significant role in soot formation. This study …
due to their toxicological harmfulness and significant role in soot formation. This study …
Machine learning predictions of thermochemical properties for aliphatic carbon and oxygen species
In thermochemistry, predicting fundamental properties such as entropy and specific heat
capacity remains underexplored, with most studies primarily focusing on the enthalpy of …
capacity remains underexplored, with most studies primarily focusing on the enthalpy of …
Formation of Polycyclic Aromatic Hydrocarbons (PAHs) in Thermal Systems: A Comprehensive Mechanistic Review
Polycyclic aromatic hydrocarbons (PAHs) are formed invariably through oxidative and
pyrolytic degradation of organic materials and fuels. Understanding the highly complex …
pyrolytic degradation of organic materials and fuels. Understanding the highly complex …
Adjoint sensitivity analysis for chemical kinetic model development
Detaillierte kinetische Modellierung ist ein etablierter Ansatz zur Unterstützung der
Entwicklung neuer Verbrennungssysteme. Die zunehmende Größe detaillierter kinetischer …
Entwicklung neuer Verbrennungssysteme. Die zunehmende Größe detaillierter kinetischer …
Cyclodehydrogenation catalyzed by atomic hydrogen
R Zuzak, P Dabczynski, J Castro-Esteban, JI Martínez… - 2024 - chemrxiv.org
Atomically precise synthesis of nanographenes and graphene nanoribbons on
semiconductors and insulators has been a formidable challenge. In particular, the metallic …
semiconductors and insulators has been a formidable challenge. In particular, the metallic …