Rapid soot inception via α-alkynyl substitution of polycyclic aromatic hydrocarbons
Soot particles alter global climate and dominate the origin and evolution of carbonaceous
interstellar material. Convincing experimental evidence has linked polycyclic aromatic …
interstellar material. Convincing experimental evidence has linked polycyclic aromatic …
HOMO–LUMO gaps and molecular structures of polycyclic aromatic hydrocarbons in soot formation
A large number of PAH molecules is collected from recent literature. The HOMO-LUMO gap
value of PAHs was computed at the level of B3LYP/6-311+ G (d, p). The gap values lie in the …
value of PAHs was computed at the level of B3LYP/6-311+ G (d, p). The gap values lie in the …
Prenucleation chemistry of aromatics: a two-ring precursor?
M Frenklach, AM Mebel - Proceedings of the Combustion Institute, 2023 - Elsevier
Prenucleation reaction chemistry of polycyclic aromatic hydrocarbons was examined in
detailed, site-specific kinetic Monte-Carlo simulations, tracking a single aromatic structure …
detailed, site-specific kinetic Monte-Carlo simulations, tracking a single aromatic structure …
The role of oxygenated species in the growth of graphene, fullerenes and carbonaceous particles
The growth of carbonaceous materials was studied using a Kinetic Monte Carlo model that
captures the growth and oxidation of six-member and partially-embedded five-member …
captures the growth and oxidation of six-member and partially-embedded five-member …
Growth network of PAH with 5-membered ring: Case study with acenaphthylene molecule
Numerous experimental and theoretical evidence indicates that polycyclic aromatic
hydrocarbon (PAH) is the precursor of soot. However, the formation mechanism of PAH at …
hydrocarbon (PAH) is the precursor of soot. However, the formation mechanism of PAH at …
Molecular structures in flames: A comparison between SNapS2 and recent AFM results
Abstract Models capturing the growth of polycyclic aromatic compounds (PACs) and
nanoparticles in combustion have always faced a large degree of uncertainty due to the …
nanoparticles in combustion have always faced a large degree of uncertainty due to the …
Exploring soot inception rate with stochastic modelling and machine learning
A diverse range of polycyclic aromatic compounds (PACs) is thought to exist in flame
environments before and during soot inception. This work seeks to develop a machine …
environments before and during soot inception. This work seeks to develop a machine …
Predicting aggregation rates of polycyclic aromatics through machine learning
The transition of gas-phase polycyclic aromatic compounds (PACs) into mature soot
particles stands as a critical stage in the process of soot formation. However, formulating an …
particles stands as a critical stage in the process of soot formation. However, formulating an …
A machine learning framework to predict the aggregation of polycyclic aromatic compounds
The physical aggregation of polycyclic aromatic compounds (PACs) is a key step in soot
inception. In this work, we set out to elucidate which molecular properties of PACs influence …
inception. In this work, we set out to elucidate which molecular properties of PACs influence …
Stochastic and network analysis of polycyclic aromatic growth in a coflow diffusion flame
An important step in predicting the growth of soot nanoparticles is understanding how gas
phase variations affect the formation of their aromatic precursors. Once formed, these …
phase variations affect the formation of their aromatic precursors. Once formed, these …