Soot formation in laminar counterflow flames
Many practical soot-emitting combustion systems such as diesel and jet engines rely on
diffusion flames for efficient and reliable operation. Efforts to mitigate soot emissions from …
diffusion flames for efficient and reliable operation. Efforts to mitigate soot emissions from …
Quantity of flowback and produced waters from unconventional oil and gas exploration
The management and disposal of flowback and produced waters (FP water) is one of the
greatest challenges associated with unconventional oil and gas development. The …
greatest challenges associated with unconventional oil and gas development. The …
[HTML][HTML] Molecular-based asphalt oxidation reaction mechanism and aging resistance optimization strategies based on quantum chemistry
Understanding the oxidation reaction mechanism of asphalt is critical to improving its aging
resistance. Here, quantum chemistry (QC) was used to study the oxidation reaction …
resistance. Here, quantum chemistry (QC) was used to study the oxidation reaction …
Detailed, sterically-resolved modeling of soot oxidation: Role of O atoms, interplay with particle nanostructure, and emergence of inner particle burning
M Frenklach, Z Liu, RI Singh, GR Galimova… - Combustion and …, 2018 - Elsevier
A newly-developed detailed mechanism of soot oxidation was tested against experimental
observations. The computations were performed at an atomistic level and with a detailed …
observations. The computations were performed at an atomistic level and with a detailed …
Oxidation of graphene-edge six-and five-member rings by molecular oxygen
To gain qualitative and quantitative understanding of oxidation processes of large polycyclic
aromatics, soot particles, and graphene edges, a theoretical study is reported for the pyrenyl …
aromatics, soot particles, and graphene edges, a theoretical study is reported for the pyrenyl …
New form for reduced modeling of soot oxidation: Accounting for multi-site kinetics and surface reactivity
M Frenklach - Combustion and Flame, 2019 - Elsevier
New formulation is introduced to model surface oxidation of soot particles. In the new
development, the surface is represented by an arbitrary number of reactive sites and their …
development, the surface is represented by an arbitrary number of reactive sites and their …
A mechanistic study of the influence of graphene curvature on the rate of high-temperature oxidation by molecular oxygen
R Singh, M Frenklach - Carbon, 2016 - Elsevier
Abstract Kinetic Monte-Carlo (KMC) simulations of the evolution of a graphene sheet in
combustion-like environments were performed using a set of newly established elementary …
combustion-like environments were performed using a set of newly established elementary …
Pathways to soot oxidation: reaction of OH with phenanthrene radicals
Energetics and kinetics of the oxidation of possible soot surface sites by hydroxyl radicals
were investigated theoretically. Energetics were calculated by employing density functional …
were investigated theoretically. Energetics were calculated by employing density functional …
Rate coefficients and product branching ratios for the oxidation of phenyl and naphthyl radicals: A theoretical RRKM-ME study
Abstract Theoretical VRC-TST/RRKM-ME calculations were performed to evaluate total rate
coefficients and product branching ratios for the oxidation of phenyl and 1-and 2-naphthyl …
coefficients and product branching ratios for the oxidation of phenyl and 1-and 2-naphthyl …
Why soot is not alike soot: A molecular/nanostructural approach to low temperature soot oxidation
F Hagen, F Hardock, S Koch, N Sebbar… - Flow, Turbulence and …, 2021 - Springer
Due to worldwide increasingly sharpened emission regulations, the development of
Gasoline Direct Injection and Diesel Direct Injection engines not only aims at the reduction …
Gasoline Direct Injection and Diesel Direct Injection engines not only aims at the reduction …