Combustion chemistry in the twenty-first century: Developing theory-informed chemical kinetics models
Over the last 20 to 25 years theoretical chemistry (particularly theoretical chemical kinetics)
has played an increasingly important role in developing chemical kinetics models for …
has played an increasingly important role in developing chemical kinetics models for …
Computer‐assisted synthetic planning: the end of the beginning
S Szymkuć, EP Gajewska, T Klucznik… - Angewandte Chemie …, 2016 - Wiley Online Library
Exactly half a century has passed since the launch of the first documented research project
(1965 Dendral) on computer‐assisted organic synthesis. Many more programs were created …
(1965 Dendral) on computer‐assisted organic synthesis. Many more programs were created …
Reaction mechanism generator v3. 0: advances in automatic mechanism generation
In chemical kinetics research, kinetic models containing hundreds of species and tens of
thousands of elementary reactions are commonly used to understand and predict the …
thousands of elementary reactions are commonly used to understand and predict the …
Combustion kinetic model uncertainty quantification, propagation and minimization
The current interest in the combustion chemistry of hydrocarbon fuels, including the various
alcohol and biodiesel compounds, motivates this review of the methods and application of …
alcohol and biodiesel compounds, motivates this review of the methods and application of …
A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-alkane hydrocarbons from n-octane to n-hexadecane
Detailed chemical kinetic reaction mechanisms have been developed to describe the
pyrolysis and oxidation of nine n-alkanes larger than n-heptane, including n-octane (n …
pyrolysis and oxidation of nine n-alkanes larger than n-heptane, including n-octane (n …
Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates
F Battin-Leclerc - Progress in Energy and Combustion Science, 2008 - Elsevier
This paper presents a review of gas-phase detailed kinetic models developed to simulate
the low-temperature oxidation and autoignition of gasoline and diesel fuel components …
the low-temperature oxidation and autoignition of gasoline and diesel fuel components …
Detailed chemical kinetic models for the combustion of hydrocarbon fuels
JM Simmie - Progress in energy and combustion science, 2003 - Elsevier
The status of detailed chemical kinetic models for the intermediate to high-temperature
oxidation, ignition, combustion of hydrocarbons is reviewed in conjunction with the …
oxidation, ignition, combustion of hydrocarbons is reviewed in conjunction with the …
Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate
O Herbinet, WJ Pitz, CK Westbrook - Combustion and Flame, 2008 - Elsevier
A detailed chemical kinetic mechanism has been developed and used to study the oxidation
of methyl decanoate, a surrogate for biodiesel fuels. This model has been built by following …
of methyl decanoate, a surrogate for biodiesel fuels. This model has been built by following …
Wide-Range Kinetic Modeling Study of the Pyrolysis, Partial Oxidation, and Combustion of Heavy n-Alkanes
E Ranzi, A Frassoldati, S Granata… - Industrial & engineering …, 2005 - ACS Publications
The main goal of this paper is the extension of a general semidetailed kinetic scheme of
hydrocarbon oxidation to heavy fuels. Taking previous n-pentane and n-heptane kinetic …
hydrocarbon oxidation to heavy fuels. Taking previous n-pentane and n-heptane kinetic …
A review of kinetic modeling methodologies for complex processes
LP de Oliveira, D Hudebine… - Oil & Gas Science …, 2016 - ogst.ifpenergiesnouvelles.fr
In this paper, kinetic modeling techniques for complex chemical processes are reviewed.
After a brief historical overview of chemical kinetics, an overview is given of the theoretical …
After a brief historical overview of chemical kinetics, an overview is given of the theoretical …