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 …
Kinetics of elementary reactions in low-temperature autoignition chemistry
Advanced low-temperature combustion concepts that rely on compression ignition have
placed new technological demands on the modeling of low-temperature oxidation in general …
placed new technological demands on the modeling of low-temperature oxidation in general …
KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results†
S Canneaux, F Bohr, E Henon - Journal of computational …, 2014 - Wiley Online Library
Kinetic and Statistical Thermodynamical Package (KiSThelP) is a cross‐platform free open‐
source program developed to estimate molecular and reaction properties from electronic …
source program developed to estimate molecular and reaction properties from electronic …
Comprehensive H2/O2 kinetic model for high‐pressure combustion
An updated H2/O2 kinetic model based on that of Li et al.(Int J Chem Kinet 36, 2004, 566–
575) is presented and tested against a wide range of combustion targets. The primary …
575) is presented and tested against a wide range of combustion targets. The primary …
From theoretical reaction dynamics to chemical modeling of combustion
SJ Klippenstein - Proceedings of the Combustion Institute, 2017 - Elsevier
The chemical modeling of combustion treats the chemical conversion of hundreds of species
through thousands of reactions. Recent advances in theoretical methodologies and …
through thousands of reactions. Recent advances in theoretical methodologies and …
Simulating the density of organic species in the atmosphere of Titan with a coupled ion-neutral photochemical model
We present a one-dimensional coupled ion-neutral photochemical kinetics and diffusion
model to study the atmospheric composition of Titan in light of new theoretical kinetics …
model to study the atmospheric composition of Titan in light of new theoretical kinetics …
Current status of transition-state theory
DG Truhlar, BC Garrett… - The Journal of physical …, 1996 - ACS Publications
We present an overview of the current status of transition-state theory and its
generalizations. We emphasize (i) recent improvements in available methodology for …
generalizations. We emphasize (i) recent improvements in available methodology for …
The role of NNH in NO formation and control
One of the remaining issues in our understanding of nitrogen chemistry in combustion is the
chemistry of NNH. This species is known as a key intermediate in Thermal DeNOx, where …
chemistry of NNH. This species is known as a key intermediate in Thermal DeNOx, where …
Ammonia pyrolysis and oxidation chemistry
M Monge-Palacios, X Zhang, N Morlanes… - Progress in Energy and …, 2024 - Elsevier
Ammonia has been essential to human activities for centuries. It is widely used as feedstock
for fertilizers, industrial chemicals, and emission after-treatment systems. Owing to its …
for fertilizers, industrial chemicals, and emission after-treatment systems. Owing to its …
Modeling the kinetics of bimolecular reactions
This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …