First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis
Our recent success in exploiting graphical processing units (GPUs) to accelerate quantum
chemistry computations led to the development of the ab initio nanoreactor, a computational …
chemistry computations led to the development of the ab initio nanoreactor, a computational …
A physics-based approach to modeling real-fuel combustion chemistry–VI. Predictive kinetic models of gasoline fuels
The HyChem (hybrid chem istry) approach is utilized for modeling the combustion behaviors
of gasoline fuels. The approach combines an experimentally constrained, lumped-step …
of gasoline fuels. The approach combines an experimentally constrained, lumped-step …
Neural network approach to response surface development for reaction model optimization and uncertainty minimization
We examine the state-of-the-art neural network (NN) approach and its flexible
implementations in combustion reaction model uncertainty quantification (UQ), optimization …
implementations in combustion reaction model uncertainty quantification (UQ), optimization …
Foundational Fuel Chemistry Model 2–iso-Butene chemistry and application in modeling alcohol-to-jet fuel combustion
Abstract The Hybrid Chemistry (HyChem) approach is applied to model the combustion
chemistry of Gevo's alcohol-to-jet (ATJ) fuel, a conventional Jet A fuel, and their blends. The …
chemistry of Gevo's alcohol-to-jet (ATJ) fuel, a conventional Jet A fuel, and their blends. The …
LT-HyChem-A physics-based chemical kinetic modeling approach for low-temperature oxidation of real fuels I: Rationale, methodology, and application to a simple …
The diversity of reactivities, intermediates, and pathways associated with the low-
temperature (low-T) oxidation of various component classes that constitute real fuels is …
temperature (low-T) oxidation of various component classes that constitute real fuels is …
[PDF][PDF] Machine learning for combustion chemistry
Abstract Machine learning provides a set of new tools for the analysis, reduction and
acceleration of combustion chemistry. The implementation of such tools is not new …
acceleration of combustion chemistry. The implementation of such tools is not new …
Community reaction network reduction for constructing a coarse-grained representation of combustion reaction mechanisms
A community-reaction network reduction (CNR) approach is presented for mechanism
reduction on the basis of a network-based community detection technique, a concept related …
reduction on the basis of a network-based community detection technique, a concept related …
A mid-IR laser absorption diagnostic for measuring formaldehyde at high pressures and its demonstration in shock tubes
This work presents a new diagnostic for quantitative measurements of formaldehyde (CH 2
O) in the temperature range of 700–1500 K and pressures from 10 to 60 atm targeted for …
O) in the temperature range of 700–1500 K and pressures from 10 to 60 atm targeted for …
[HTML][HTML] Generation of hybrid chemistry fuel models by optimization methods
T Methling, T Kathrotia, J Zinsmeister, S Richter… - Combustion and …, 2024 - Elsevier
The development of the hybrid chemistry (HyChem) methodology for the chemical kinetic
modeling of real fuel combustion has introduced new possibilities for the generation of …
modeling of real fuel combustion has introduced new possibilities for the generation of …
Comparisons of Different Representative Species Selection Schemes for Reduced-Order Modeling and Chemistry Acceleration of Complex Hydrocarbon Fuels
KM Gitushi, T Echekki - Energies, 2024 - mdpi.com
The simulation of engine combustion processes, such as autoignition, an important process
in the co-optimization of fuel-engine design, can be computationally expensive due to the …
in the co-optimization of fuel-engine design, can be computationally expensive due to the …