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 …
[HTML][HTML] An experimental and kinetic modeling study on the laminar burning velocity of NH3+ N2O+ air flames
X Han, ML Lavadera, AA Konnov - Combustion and Flame, 2021 - Elsevier
In the present work, the laminar burning velocities of the NH 3+ N 2 O+ air flames were
measured using the heat flux method at 1 atm and 298 K, with varied equivalence ratios and …
measured using the heat flux method at 1 atm and 298 K, with varied equivalence ratios and …
EStokTP: electronic structure to temperature-and pressure-dependent rate constants—a code for automatically predicting the thermal kinetics of reactions
C Cavallotti, M Pelucchi, Y Georgievskii… - Journal of chemical …, 2018 - ACS Publications
A priori rate predictions for gas phase reactions have undergone a gradual but dramatic
transformation, with current predictions often rivaling the accuracy of the best available …
transformation, with current predictions often rivaling the accuracy of the best available …
Detailed kinetic modeling of dimethoxymethane. Part II: Experimental and theoretical study of the kinetics and reaction mechanism
In this study (Part II), the oxidation of dimethoxymethane (DMM) is investigated and a
detailed chemical reaction model developed for a comprehensive description of both high …
detailed chemical reaction model developed for a comprehensive description of both high …
Detailed kinetic modeling of dimethoxymethane. Part I: Ab initio thermochemistry and kinetics predictions for key reactions
Despite the great interest in oxygenated methyl ethers as diesel fuel additives and as fuels
themselves, the influence of their methylenedioxy group (s)(O–CH 2–O) has never been …
themselves, the influence of their methylenedioxy group (s)(O–CH 2–O) has never been …
New reactions of diazene and related species for modelling combustion of amine fuels
P Marshall, G Rawling, P Glarborg - Molecular Physics, 2021 - Taylor & Francis
Potential energy surfaces for reactions involving N 2 H 2 isomers of diazene (diimide) have
been explored using density functional theory, with energies based on coupled-cluster …
been explored using density functional theory, with energies based on coupled-cluster …
Detailed kinetic mechanism of polyoxymethylene dimethyl ether 3 (PODE3). Part I: Ab initio thermochemistry and kinetic predictions for key reactions
In recent years, polyoxymethylene dimethyl ether 3 (PODE3) has emerged as a promising
fuel additive to mitigate soot emissions in diesel engines, garnering significant research …
fuel additive to mitigate soot emissions in diesel engines, garnering significant research …
Solving the OH+ Glyoxal Problem: A Complete Theoretical Description of Post-Transition-State Energy Deposition in Activated Systems
R Shannon, MA Blitz, PW Seakins - The Journal of Physical …, 2024 - ACS Publications
Activated chemistry in coupled reaction systems has broadened our understanding of the
chemical kinetics. In the case of intermediates formed in gas phase abstraction reactions …
chemical kinetics. In the case of intermediates formed in gas phase abstraction reactions …
Phosphine reactivity and its implications for pyrolysis experiments and astrochemistry
L Baptista, AA De Almeida - The Journal of Physical Chemistry A, 2023 - ACS Publications
Despite the importance of phosphorus-bearing molecules for life and their abundance
outside Earth, the chemistry of those compounds still is poorly described. The present study …
outside Earth, the chemistry of those compounds still is poorly described. The present study …
[HTML][HTML] Effect of H2 and O2 enrichment on the laminar burning velocities of NH3+ H2+ N2+ O2 flames: experimental and kinetic study
Ammonia (NH 3) has gained broad attention as a carbon-free alternative fuel, and its blend
with H 2 has been especially investigated to mediate the low reactivity of NH 3. In the …
with H 2 has been especially investigated to mediate the low reactivity of NH 3. In the …