A physics-based approach to modeling real-fuel combustion chemistry-I. Evidence from experiments, and thermodynamic, chemical kinetic and statistical …
Real distillate fuels usually contain thousands of hydrocarbon components. Over a wide
range of combustion conditions, large hydrocarbon molecules undergo thermal …
range of combustion conditions, large hydrocarbon molecules undergo thermal …
ReaxFF molecular dynamics simulations of thermal reactivity of various fuels in pyrolysis and combustion
X Li, M Zheng, C Ren, L Guo - Energy & Fuels, 2021 - ACS Publications
The methodology development and applications of ReaxFF molecular dynamics (ReaxFF
MD) in unraveling the complex reactions and kinetics for pyrolysis and oxidation of organic …
MD) in unraveling the complex reactions and kinetics for pyrolysis and oxidation of organic …
A chemical mechanism for low to high temperature oxidation of n-dodecane as a component of transportation fuel surrogates
Using surrogate fuels in lieu of real fuels is an appealing concept for combustion studies. A
major limitation however, is the capability to design compact and reliable kinetic models that …
major limitation however, is the capability to design compact and reliable kinetic models that …
Optimized reaction mechanism rate rules for ignition of normal alkanes
The increasing demand for cleaner combustion and reduced greenhouse gas emissions
motivates research on the combustion of hydrocarbon fuels and their surrogates. Accurate …
motivates research on the combustion of hydrocarbon fuels and their surrogates. Accurate …
A component library framework for deriving kinetic mechanisms for multi-component fuel surrogates: Application for jet fuel surrogates
Surrogate fuels are often used in place of real fuels in computational combustion studies.
However, many different choices of hydrocarbons to make up surrogate mixtures have been …
However, many different choices of hydrocarbons to make up surrogate mixtures have been …
Development of a reduced n-dodecane-PAH mechanism and its application for n-dodecane soot predictions
A reduced n-dodecane-polycyclic aromatic hydrocarbon (PAH) mechanism is presented for
modeling the combustion and soot formation processes of n-dodecane and compared with …
modeling the combustion and soot formation processes of n-dodecane and compared with …
Experimental and modeling study on the oxidation of Jet A and the n-dodecane/iso-octane/n-propylbenzene/1, 3, 5-trimethylbenzene surrogate fuel
T Malewicki, S Gudiyella, K Brezinsky - Combustion and Flame, 2013 - Elsevier
Jet A POSF 4658 and n-dodecane/iso-octane/n-propylbenzene/1, 3, 5-trimethylbenzene
(2nd generation surrogate) oxidation experiments were conducted in a shock tube at high …
(2nd generation surrogate) oxidation experiments were conducted in a shock tube at high …
Reduced kinetic mechanisms of diesel fuel surrogate for engine CFD simulations
Detailed chemistry represents a fundamental pre-requisite for a realistic simulation of
combustion process in diesel engines. In this work, the authors developed a reduced …
combustion process in diesel engines. In this work, the authors developed a reduced …
Exploring the chemical space of linear alkane pyrolysis via deep potential generator
Reactive molecular dynamics (MD) simulation is a powerful tool to study the reaction
mechanism of complex chemical systems. Central to the method is the potential energy …
mechanism of complex chemical systems. Central to the method is the potential energy …
Probing PAH formation chemical kinetics from benzene and toluene pyrolysis in a single-pulse shock tube
Benzene and toluene were pyrolyzed under highly argon-diluted conditions at a nominal
pressure of 20 bar in a single-pulse shock tube coupled to gas chromatography/gas …
pressure of 20 bar in a single-pulse shock tube coupled to gas chromatography/gas …