An evolutionary, data-driven approach for mechanism optimization: theory and application to ammonia combustion

Prediction of flammable range for pure fuels and mixtures using detailed kinetics

(2019) Andrea Bertolino et al.   COMBUSTION AND FLAME

Auto-ignition kinetics of ammonia and ammonia/hydrogen mixtures at intermediate temperatures and high pressures

(2019) X. He et al.   COMBUSTION AND FLAME

Experimental investigation on laminar burning velocities of ammonia/hydrogen/air mixtures at elevated temperatures

(2019) Charles Lhuillier et al.   FUEL

Determination of rate parameters of key N/H/O elementary reactions based on H2/O2/NOx combustion experiments

(2019) Márton Kovács et al.   FUEL

Chemical mechanism development and reduction for combustion of NH3/H2/CH4 mixtures

(2019) Rui Li et al.   FUEL

Optimization of Chemical Kinetics for Methane and Biomass Pyrolysis Products in Moderate or Intense Low-Oxygen Dilution Combustion

(2018) Magnus Fürst et al.   ENERGY & FUELS

Detailed Kinetic Mechanism for the Oxidation of Ammonia Including the Formation and Reduction of Nitrogen Oxides

(2018) Krishna P. Shrestha et al.   ENERGY & FUELS

Application of Bound-to-Bound Data Collaboration approach for development and uncertainty quantification of a reduced char combustion model

(2018) Salvatore Iavarone et al.   FUEL

Developing detailed chemical kinetic mechanisms for fuel combustion

(2018) Henry J. Curran   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Modeling nitrogen chemistry in combustion

(2018) Peter Glarborg et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics

(2018) Aurelio Rodríguez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics

(2018) Murat Keçeli et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

A shock tube and modeling study on the autoignition properties of ammonia at intermediate temperatures

(2018) B. Shu et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Joint probability distribution of Arrhenius parameters in reaction model optimization and uncertainty minimization

(2018) Yujie Tao et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

EStokTP: Electronic Structure to Temperature- and Pressure-Dependent Rate Constants—A Code for Automatically Predicting the Thermal Kinetics of Reactions

(2018) C. Cavallotti et al.   Journal of Chemical Theory and Computation

Science and technology of ammonia combustion

(2018) Hideaki Kobayashi et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Development of an Uncertainty Quantification Predictive Chemical Reaction Model for Syngas Combustion

(2017) N. A. Slavinskaya et al.   ENERGY & FUELS

From theoretical reaction dynamics to chemical modeling of combustion

(2017) Stephen J. Klippenstein   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Curve matching, a generalized framework for models/experiments comparison: An application to n- heptane combustion kinetic mechanisms

(2016) M.S. Bernardi et al.   COMBUSTION AND FLAME

Ammonia oxidation at high pressure and intermediate temperatures

(2016) Yu Song et al.   FUEL

Development of an Ethanol Combustion Mechanism Based on a Hierarchical Optimization Approach

(2016) Carsten Olm et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Development of a Joint Hydrogen and Syngas Combustion Mechanism Based on an Optimization Approach

(2016) Tamás Varga et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Comparison of Statistical and Deterministic Frameworks of Uncertainty Quantification

(2016) Michael Frenklach et al.   SIAM-ASA Journal on Uncertainty Quantification

Uncertainty of the rate parameters of several important elementary reactions of the H 2 and syngas combustion systems

(2015) Tibor Nagy et al.   COMBUSTION AND FLAME

Comparison of the performance of several recent syngas combustion mechanisms

(2015) Carsten Olm et al.   COMBUSTION AND FLAME

Experimental and modeling study on the high-temperature oxidation of Ammonia and related NOx chemistry

(2015) Olivier Mathieu et al.   COMBUSTION AND FLAME

OpenSMOKE++ : An object-oriented framework for the numerical modeling of reactive systems with detailed kinetic mechanisms

(2015) A. Cuoci et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2015) Michael P. Burke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Global Uncertainty Propagation and Sensitivity Analysis in the CH3OCH2 + O2 System: Combining Experiment and Theory To Constrain Key Rate Coefficients in DME Combustion

(2015) R. J. Shannon et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optimization of a hydrogen combustion mechanism using both direct and indirect measurements

(2015) T. Varga et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Combustion kinetic model uncertainty quantification, propagation and minimization

(2015) Hai Wang et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction

(2014) Jun Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Using rapid compression machines for chemical kinetics studies

(2014) Chih-Jen Sung et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Mechanism optimization based on reaction rate rules

(2013) Liming Cai et al.   COMBUSTION AND FLAME

Numerical Modeling of Laminar Flames with Detailed Kinetics Based on the Operator-Splitting Method

(2013) Alberto Cuoci et al.   ENERGY & FUELS

Genesys: Kinetic model construction using chemo-informatics

(2012) Nick M. Vandewiele et al.   CHEMICAL ENGINEERING JOURNAL

Determination of rate parameters based on both direct and indirect measurements

(2012) T. Turányi et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

MESMER: An Open-Source Master Equation Solver for Multi-Energy Well Reactions

(2012) David R. Glowacki et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A quantitative explanation for the apparent anomalous temperature dependence of OH+HO2=H2O+O2 through multi-scale modeling

(2012) Michael P. Burke et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Uncertainty propagation in the derivation of phenomenological rate coefficients from theory: A case study of n-propyl radical oxidation

(2012) C. Franklin Goldsmith et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

The role of sensitivity and uncertainty analysis in combustion modelling

(2012) Alison S. Tomlin   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Hierarchical and comparative kinetic modeling of laminar flame speeds of hydrocarbon and oxygenated fuels

(2012) E. Ranzi et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Assessment of utility energy storage options for increased renewable energy penetration

(2012) Annette Evans et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

The role of NNH in NO formation and control

(2011) Stephen J. Klippenstein et al.   COMBUSTION AND FLAME

The method of uncertainty quantification and minimization using polynomial chaos expansions

(2011) David A. Sheen et al.   COMBUSTION AND FLAME

Uncertainty of Arrhenius parameters

(2011) Tibor Nagy et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Flow and flame visualization near the upper flammability limits of methane/air and propane/air mixtures at elevated pressures

(2011) Jenq-Renn Chen et al.   JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES

Determination of the uncertainty domain of the Arrhenius parameters needed for the investigation of combustion kinetic models

(2011) Tibor Nagy et al.   RELIABILITY ENGINEERING & SYSTEM SAFETY

On the Chemical Kinetics of Ethanol Oxidation: Shock Tube, Rapid Compression Machine and Detailed Modeling Study

(2011) Changyoul Lee et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Uncertainty quantification: Making predictions of complex reaction systems reliable

(2010) Trent Russi et al.   CHEMICAL PHYSICS LETTERS

Sums and Densities of Fully Coupled Anharmonic Vibrational States: A Comparison of Three Practical Methods

(2010) Thanh Lam Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optimization of combustion kinetic models on a feasible set

(2010) Xiaoqing You et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Uncertainty quantification in chemical systems

(2009) H. N. Najm et al.   INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING

Optimum reference temperature for reparameterization of the Arrhenius equation. Part 2: Problems involving multiple reparameterizations

(2008) Marcio Schwaab et al.   CHEMICAL ENGINEERING SCIENCE

Sensitivity Analysis of Uncertainty in Model Prediction

(2008) Trent Russi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Principles and potential of the anaerobic digestion of waste-activated sludge

(2008) Lise Appels et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Toward accommodating realistic fuel chemistry in large-scale computations

(2008) Tianfeng Lu et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE