Soot inception: Carbonaceous nanoparticle formation in flames
The route by which gas-phase molecules in hydrocarbon flames form condensed-phase
carbonaceous nanoparticles (incipient soot) is reviewed. These products of incomplete …
carbonaceous nanoparticles (incipient soot) is reviewed. These products of incomplete …
[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …
computational method for fundamental research in science branches such as biology …
π-Diradical aromatic soot precursors in flames
Soot emitted from incomplete combustion of hydrocarbon fuels contributes to global
warming and causes human disease. The mechanism by which soot nanoparticles form …
warming and causes human disease. The mechanism by which soot nanoparticles form …
A molecular investigation on lignin thermochemical conversion and carbonaceous organics deposition induced catalyst deactivation
Surface coking is the primary deactivation pattern of metal-based catalyst in biofuel
reforming, which hinders the commercial utilisation of biomass. In this study, molecular …
reforming, which hinders the commercial utilisation of biomass. In this study, molecular …
Numerical simulations of yield-based sooting tendencies of aromatic fuels using ReaxFF molecular dynamics
We present the first ReaxFF Molecular Dynamics (MD) simulations to quantitatively predict
the sooting tendencies of various fuels. The specific sooting tendency metric used in this …
the sooting tendencies of various fuels. The specific sooting tendency metric used in this …
Molecular dynamics simulation of soot formation during diesel combustion with oxygenated fuel addition
C Chen, X Jiang - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
This study investigates the soot formation process of diesel combustion using molecular
dynamics simulations with reactive force fields by examining the effects of five oxygenated …
dynamics simulations with reactive force fields by examining the effects of five oxygenated …
Gas-phase synthesis of coronene through stepwise directed ring annulation
SJ Goettl, LB Tuli, AM Turner, Y Reyes… - Journal of the …, 2023 - ACS Publications
Molecular beam experiments together with electronic structure calculations provide the first
evidence of a complex network of elementary gas-phase reactions culminating in the bottom …
evidence of a complex network of elementary gas-phase reactions culminating in the bottom …
Reactivity of polycyclic aromatic hydrocarbon soot precursors: Kinetics and equilibria
The thermodynamics and kinetics of cross-linking reactions between PAHs of various
reactive edge types that are observed in soot precursors are explored using density …
reactive edge types that are observed in soot precursors are explored using density …
On the reactive coagulation of incipient soot nanoparticles
In this work, we studied the coagulation process of two PAH clusters with diameter∼ 2 nm
using reactive molecular dynamics (MD) simulations. To describe the coagulation process …
using reactive molecular dynamics (MD) simulations. To describe the coagulation process …
Effects of the electric field on soot formation in combustion: A coupled charged particle PBE-CFD framework
In this article, a coupled PBE-CFD framework has been proposed to study counterflow non-
premixed flames and soot formation under an external electric field. This framework …
premixed flames and soot formation under an external electric field. This framework …