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 …

Computational thermochemistry of oxygenated polycyclic aromatic hydrocarbons and relevant radicals

T Wang, KK Yalamanchi, X Bai, S Liu, Y Li, B Qu… - Combustion and …, 2023 - Elsevier
Oxygenated polycyclic aromatic hydrocarbons (OPAHs) have attracted growing attention
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

FNO Bruce, D Zhang, X Bai, S Song, F Wang, Q Chu… - Fuel, 2025 - Elsevier
In thermochemistry, predicting fundamental properties such as entropy and specific heat
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

M Altarawneh, L Ali - Energy & Fuels, 2024 - ACS Publications
Polycyclic aromatic hydrocarbons (PAHs) are formed invariably through oxidative and
pyrolytic degradation of organic materials and fuels. Understanding the highly complex …

Adjoint sensitivity analysis for chemical kinetic model development

RT Langer, A Cuoci, H Pitsch - 2023 - publications.rwth-aachen.de
Detaillierte kinetische Modellierung ist ein etablierter Ansatz zur Unterstützung der
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 …