Publications

2024

Implementation of New Mixture Rules Has a Substantial Impact on Combustion Behavior of H2 and NH3

Patrick J. Singal

Joe Lee

Lei Lei

Ray L. Speth

Michael P. Burke

The Discovery of Non-Equilibrium Kinetic Sequences Important to Ammonia/Co-Fuel and Propellant Flames

Rodger E. Cornell

Michael P. Burke

An Experimental Platform for Semi-Autonomous Kinetic Model Refinement Combining Optimal Experimental Design, Computer-Controlled Experiments, and Optimization Leads to New Understanding of N2O + O

Mark C. Barbet

Joe Lee

Carly E. LaGrotta

Rodger E. Cornell

Michael P. Burke

A Consistent Explanation of Seemingly Inconsistent Experimental and Theoretical Data for N2O + O via MultiScale Informatics

Joe Lee

Mark C. Barbet

Carly E. LaGrotta

Qinghui Meng

Lei Lei

Francis M. Haas

Michael P. Burke

Low-Temperature Oxidation Pathways are Critical to Thermal Incineration of PFAS-Laden Materials

Rodger E. Cornell

Michael P. Burke

2023

Experimental Support for a New NOx Formation Route via an HNNO Intermediate

Joe Lee

Mark C. Barbet

Qinghui Meng

Rodger E. Cornell

Michael P. Burke

Resolving Discrepancies Between State-of-the-Art Theory and Experiment for HO2 + HO2 via Multiscale Informatics

Carly E. LaGrotta

Qinghui Meng

Lei Lei

Mark C. Barbet

Zekai Hong

Michael P. Burke

On the Role of HNNO in NOx Formation

Qinghui Meng

Lei Lei

Joe Lee

Michael P. Burke

2022

NH3 Oxidation by NO2 in a Jet-Stirred Reactor: The Effect of Significant Uncertainties in H2NO Kinetics

Rodger E. Cornell

Mark C. Barbet

Joe Lee

Michael P. Burke

Dissociation-Induced Depletion of High-Energy Reactant Molecules as a Mechanism for Pressure-Dependent Rate Constants for Bimolecular Reactions

Michael P. Burke

Q. Meng

C. Sabaitis

2021

Towards a More Comprehensive Understanding of the Kinetics of a Common Biomass-derived Impurity: NH3 Oxidation by N2O in a Jet-stirred Reactor

Rodger E. Cornell

Mark C. Barbet

Michael P. Burke

An Extended Methodology for Automated Calculations of Non-Boltzmann Kinetic Sequences: H + C2H2 + X and Combustion Impact

Lei Lei

Michael P. Burke

Impact of ‘Missing’ Third-Body Efficiencies on Kinetic Model Predictions of Combustion Properties

Mark C. Barbet

Michael P. Burke

Towards a High-Accuracy Kinetic Database Informed by Theoretical and Experimental Data: CH3 + HO2 as a Case Study

Carly E. LaGrotta

Mark C. Barbet

Lei Lei

Michael P. Burke

Automated Discovery of Influential Chemically Termolecular Reactions in Energetic Material Combustion: A Case Study for RDX

Rodger E. Cornell

Mark C. Barbet

Michael P. Burke

Dynamically Evaluating Mixture Effects on Multi-Channel Reactions in Flames: A Case Study for the CH3 + OH Reaction

Lei Lei

Michael P. Burke

Combustion Chemistry in the Twenty-First Century: Developing Theory-Informed Chemical Kinetics Models

James A. Miller

Raghu Sivaramakrishnan

C. Franklin Goldsmith

Michael P. Burke

Ahren W. Jasper

Judit Zádor

Nils Hansen

Nicole J. Labbe

Peter Glarborg

2020

Understanding and Representing the Distinct Kinetics Induced by Reactive Collisions of Rovibrationally Excited Ephemeral Complexes Across Reactive Collider Mole Fractions and Pressures

Lei Lei

Michael P. Burke

Mixture Rules and Falloff are Now Major Uncertainties in Experimentally Derived Rate Parameters for H + O2 (+M) = HO2 (+M)

Lei Lei

Michael P. Burke

2019

Bath Gas Mixture Effects on Multi-Channel Reactions: Insights and Representations for Systems beyond Single-Channel Reactions

Lei Lei

Michael P. Burke

A Framework for Automatic Discovery of Chemically Termolecular Reactions

Mark C. Barbet

Kevin McCullough

Michael P. Burke

Evaluating Mixture Rules and Combustion Implications for Multi-Component Pressure Dependence of Allyl + HO2 Reactions

Lei Lei

Michael P. Burke

2017

Ephemeral Collision Complexes Mediate Chemically Termolecular Transformations that Affect System Chemistry

Michael P. Burke

Stephen J. Klippenstein

Evaluating Mixture Rules for Multi-Component Pressure Dependence: H + O2 (+M) = HO2 (+M)

Michael P. Burke

Ruobing Song

2016

Harnessing the Combined Power of Theoretical and Experimental Data through Multi-Scale Informatics

Michael P. Burke

Comment on ‘When Rate Constants Are Not Enough’ by John R. Barker, Michael Frenklach, and David M. Golden

James A. Miller

Stephen J. Klippenstein

Struan H. Robertson

Michael J. Pilling

Robin Shannon

Judit Zádor

Ahren W. Jasper

C. Franklin Goldsmith

Michael P. Burke

2015

Understanding Low-Temperature First-Stage Ignition Delay: Propane

Shamel S. Merchant

C. Franklin Goldsmith

Aaron V. Vandeputte

Michael P. Burke

Stephen J. Klippenstein

William H. Green

New Insights into Low-Temperature Oxidation of Propane from Synchrotron Photoionization Mass Spectrometry and Multi-Scale Informatics Modeling

Oliver Welz

Michael P. Burke

Ivan O. Antonov

C. Franklin Goldsmith

John D. Savee

David L. Osborn

Craig A. Taatjes

Stephen J. Klippenstein

Leonid Sheps

Multi-Scale Informatics for Low-Temperature Propane Oxidation: Further Complexities in Studies of Complex Reactions

Michael P. Burke

C. Franklin Goldsmith

Stephen J. Klippenstein

Oliver Welz

Haifeng Huang

Ivan Antonov

John D. Savee

David L. Osborn

Judit Zádor

Craig A. Taatjes

Leonid Sheps

Towards a Quantitative Understanding of the Role of Non-Boltzmann Reactant Distributions in Low-Temperature Oxidation

Michael P. Burke

C. Franklin Goldsmith

Y. Georgievskii

Stephen J. Klippenstein

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