Combustion, chemistry, and carbon neutrality
K Kohse-Höinghaus - Chemical Reviews, 2023 - ACS Publications
Combustion is a reactive oxidation process that releases energy bound in chemical
compounds used as fuels─ energy that is needed for power generation, transportation …
compounds used as fuels─ energy that is needed for power generation, transportation …
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 …
Developing detailed chemical kinetic mechanisms for fuel combustion
HJ Curran - Proceedings of the Combustion Institute, 2019 - Elsevier
This paper discusses a brief history of chemical kinetic modeling, with some emphasis on
the development of chemical kinetic mechanisms describing fuel oxidation. At high …
the development of chemical kinetic mechanisms describing fuel oxidation. At high …
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 …
Influence of functional groups on low-temperature combustion chemistry of biofuels
B Rotavera, CA Taatjes - Progress in Energy and Combustion Science, 2021 - Elsevier
Ongoing progress in synthetic biology, metabolic engineering, and catalysis continues to
produce a diverse array of advanced biofuels with complex molecular structure and …
produce a diverse array of advanced biofuels with complex molecular structure and …
Chemical kinetics of cyclic ethers in combustion
LS Tran, O Herbinet, HH Carstensen… - Progress in Energy and …, 2022 - Elsevier
Abstract Cyclic Ethers (CEs) belong to a class of compounds of importance to understand
the chemistry of both the engine auto-ignition of hydrocarbon fuels and the combustion of …
the chemistry of both the engine auto-ignition of hydrocarbon fuels and the combustion of …
[HTML][HTML] An evolutionary, data-driven approach for mechanism optimization: theory and application to ammonia combustion
In this work, we propose a novel data-driven approach for detailed kinetic mechanisms
optimization. The approach is founded on a curve matching-based objective function and …
optimization. The approach is founded on a curve matching-based objective function and …
Automated reaction kinetics of gas-phase organic species over multiwell potential energy surfaces
Automation of rate-coefficient calculations for gas-phase organic species became possible
in recent years and has transformed how we explore these complicated systems …
in recent years and has transformed how we explore these complicated systems …
Decomposition kinetics for HONO and HNO 2
X Chen, ME Fuller, CF Goldsmith - Reaction Chemistry & Engineering, 2019 - pubs.rsc.org
This work presents a detailed investigation into the isomerization and decomposition of
HONO and HNO2. State-of-the-art electronic structure theory is used to compute the HNO2 …
HONO and HNO2. State-of-the-art electronic structure theory is used to compute the HNO2 …
OptEx: an integrated framework for experimental design and combustion kinetic model optimization
Computational fluid dynamics (CFD) simulation in the design of combustion devices
imposes increased demand on combustion kinetic models with acceptable uncertainties …
imposes increased demand on combustion kinetic models with acceptable uncertainties …