Combustion

Isomerization

Computational chemistry

Chemistry

Reaction mechanism

Reaction rate constant

Physics

Kinetics

Ab initio

Catalysis

Quantum mechanics

Ignition system

Organic chemistry

Elementary reaction

Combustion chamber

Physical chemistry

Autoignition temperature

Homogeneous charge compression ignition

Thermodynamics

Radical

Kinetic energy

Fuel

Quantum chemistry and rate constants of reactions such as H-abstraction of diethyl ether (DEE) by H, OH, HO2, O and CH3 radicals as well as DEE and DEE radicals decomposition and isomerization were carried out through high-level ab initio and RRKM master equation computations. A comparison was made between some of the calculated rate constants and literature data. A detailed kinetic mechanism for DEE ignition contains 341 species and 1867 reactions was developed mainly based on the theoretical calculation and literature data and it was then further compared with the literature measurements along with three other existing DEE models, the Yasunaga model, the Sakai model and the Tran model. Compared with the other three models, the current model can give reasonable predictions on the validated ignition data over a wider temperature range. Based on the current model, a skeletal mechanism which contains 49 species and 192 reactions was developed by using a Jacobian-aided DRGEP approach, followed with a TSA method....

Ab initio calculation and kinetic modeling study of diethyl ether ignition with application toward a skeletal mechanism for CI engine modeling