[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems

Q Mao, M Feng, XZ Jiang, Y Ren, KH Luo… - Progress in Energy and …, 2023‏ - Elsevier
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

Soot inception: Carbonaceous nanoparticle formation in flames

JW Martin, M Salamanca, M Kraft - Progress in Energy and Combustion …, 2022‏ - Elsevier
The route by which gas-phase molecules in hydrocarbon flames form condensed-phase
carbonaceous nanoparticles (incipient soot) is reviewed. These products of incomplete …

A review of terminology used to describe soot formation and evolution under combustion and pyrolytic conditions

HA Michelsen, MB Colket, PE Bengtsson, A D'anna… - ACS …, 2020‏ - ACS Publications
This review presents a glossary and review of terminology used to describe the chemical
and physical processes involved in soot formation and evolution and is intended to aid in …

On the mechanism of soot nucleation

M Frenklach, AM Mebel - Physical Chemistry Chemical Physics, 2020‏ - pubs.rsc.org
The mechanism of carbon particulate (soot) inception has been a subject of numerous
studies and debates. The article begins with a critical review of prior proposals, proceeds to …

Modeling soot formation in flames and reactors: Recent progress and current challenges

MJ Thomson - Proceedings of the Combustion Institute, 2023‏ - Elsevier
The study of soot has long been motivated by its adverse impacts on health and the
environment. However, this combustion knowledge is also relevant to the production of …

Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study

Q Mao, ACT Van Duin, KH Luo - Carbon, 2017‏ - Elsevier
In this study, we present the results from a series of ReaxFF molecular dynamics (MD)
simulations to uncover the underlying mechanisms behind the nucleation and growth of …

[HTML][HTML] Insights into incipient soot formation by atomic force microscopy

F Schulz, M Commodo, K Kaiser, G De Falco… - Proceedings of the …, 2019‏ - Elsevier
Combustion-generated soot particles can have significant impact on climate, environment
and human health. Thus, understanding the processes governing the formation of soot …

Soot formation mechanism of modern automobile engines and methods of reducing soot emissions: A review

E Jiaqiang, W Xu, Y Ma, D Tan, Q Peng, Y Tan… - Fuel Processing …, 2022‏ - Elsevier
As the main pollutant emitted by automobile engines, soot particles have brought great harm
to the environment and human health. However, the soot formation process in automobile …

Effects of oxygenated biofuel additives on soot formation: A comprehensive review of laboratory-scale studies

L Xu, Y Wang, D Liu - Fuel, 2022‏ - Elsevier
Oxygenated fuels have been widely used in combustion engines to tailor fuel properties,
improve combustion performance and reduce harmful emissions such as soot particles …

A radical approach to soot formation

M Thomson, T Mitra - Science, 2018‏ - science.org
Humans have used the high-temperature synthesis of carbon particles as a source of
pigments since prehistoric times (1), and today,“carbon blacks” are used in tires, inks …