Variational transition state theory: theoretical framework and recent developments
This article reviews the fundamentals of variational transition state theory (VTST), its recent
theoretical development, and some modern applications. The theoretical methods reviewed …
theoretical development, and some modern applications. The theoretical methods reviewed …
Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
Numerical simulation of lean premixed combustion characteristics and emissions of natural gas-ammonia dual-fuel marine engine with the pre-chamber ignition …
X Wu, Y Feng, Y Gao, C **a, Y Zhu, M Shreka, P Ming - Fuel, 2023 - Elsevier
As an efficient hydrogen carrier, ammonia (NH 3) has great potential to realize the target of
carbon neutralization. In this paper, a natural gas-ammonia dual-fuel engine model has …
carbon neutralization. In this paper, a natural gas-ammonia dual-fuel engine model has …
A Hierarchical and Comparative Kinetic Modeling Study of C1 − C2 Hydrocarbon and Oxygenated Fuels
ABSTRACT A detailed chemical kinetic mechanism has been developed to describe the
oxidation of small hydrocarbon and oxygenated hydrocarbon species. The reactivity of these …
oxidation of small hydrocarbon and oxygenated hydrocarbon species. The reactivity of these …
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 …
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 …
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 …
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 …