Uncertainty analysis of correlated parameters in automated reaction mechanism generation

doi:10.1002/kin.21348

This content will become publicly available on February 10, 2021

Title: Uncertainty analysis of correlated parameters in automated reaction mechanism generation

Authors:

^[1];

^[1]

Department of Chemical EngineeringMassachusetts Institute of TechnologyCambridge Massachusetts

Publication Date:: 2020-02-11

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

OSTI Identifier:: 1599232

Grant/Contract Number:: DE‐SC0014901

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: International Journal of Chemical Kinetics

Additional Journal Information:: Journal Name: International Journal of Chemical Kinetics; Journal ID: ISSN 0538-8066

Publisher:: Wiley Blackwell (John Wiley & Sons)

Country of Publication:: United States

Language:: English

Citation Formats


                    Gao, Connie W., Liu, Mengjie, and Green, William H. Uncertainty analysis of correlated parameters in automated reaction mechanism generation.  United States: N. p., 2020. 
        Web.  doi:10.1002/kin.21348.

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                    Gao, Connie W., Liu, Mengjie, & Green, William H. Uncertainty analysis of correlated parameters in automated reaction mechanism generation.  United States.  doi:10.1002/kin.21348.

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                    Gao, Connie W., Liu, Mengjie, and Green, William H. Tue .  
        "Uncertainty analysis of correlated parameters in automated reaction mechanism generation".  United States.  doi:10.1002/kin.21348.

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@article{osti_1599232,

  title        = {Uncertainty analysis of correlated parameters in automated reaction mechanism generation},

  author       = {Gao, Connie W. and Liu, Mengjie and Green, William H.},

  abstractNote = {},

  doi          = {10.1002/kin.21348},

  journal      = {International Journal of Chemical Kinetics},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {2}

}

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DOI: 10.1002/kin.21348

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Similar Records

This content will become publicly available on February 10, 2021

Title: Uncertainty analysis of correlated parameters in automated reaction mechanism generation

Citation Formats

Transforming data into knowledge—Process Informatics for combustion chemistry journal, January 2007

Uncertainty quantification of reaction mechanisms accounting for correlations introduced by rate rules and fitted Arrhenius parameters journal, September 2013

Uncertainty quantification: Making predictions of complex reaction systems reliable journal, October 2010

Inertia and driving force of chemical reactions journal, January 1938

Investigation of the effect of correlated uncertain rate parameters on a model of hydrogen combustion using a generalized HDMR method journal, January 2017

Why so many published sensitivity analyses are false: A systematic review of sensitivity analysis practices journal, April 2019

Evaluated Kinetic Data for Combustion Modelling journal, May 1992

Engineering approximations for activation energies in hydrogen transfer reactions journal, October 2000

Towards cleaner combustion engines through groundbreaking detailed chemical kinetic models journal, January 2011

Lexicography of kinetic modeling of complex reaction networks journal, January 2005

Optimized chemical mechanism for combustion of gasoline surrogate fuels journal, May 2015

Uncertainty quantification in chemical systems journal, November 2009

Combustion kinetic model uncertainty quantification, propagation and minimization journal, April 2015

Sensitivity Analysis in Chemical Kinetics journal, October 1983

Uncertainty of Arrhenius parameters journal, April 2011

Confidence Intervals for the Mean of a Log-Normal Distribution journal, January 2005

Local and global uncertainty analysis of complex chemical kinetic systems journal, October 2006

Active Thermochemical Tables: thermochemistry for the 21st century journal, January 2005

Optimized reaction mechanism rate rules for ignition of normal alkanes journal, November 2016

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms journal, June 2016

Investigation of the effect of correlated uncertain rate parameters via the calculation of global and local sensitivity indices journal, November 2017

Mechanism optimization based on reaction rate rules journal, February 2014

Rate constants for the H abstraction from alkanes (R–H) by R′O2 radicals: A systematic study on the impact of R and R′ journal, January 2007

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements journal, September 2007

Adaptive Smolyak Pseudospectral Approximations journal, January 2013

Local and Global Uncertainty Analyses of a Methane Flame Model journal, November 2005

Variance based sensitivity analysis of model output. Design and estimator for the total sensitivity index journal, February 2010

The method of uncertainty quantification and minimization using polynomial chaos expansions journal, December 2011

First- and Second-Order Sensitivity Analysis of a Photochemically Reactive System (a Green's Function Approach) journal, April 1997

Active Thermochemical Tables: Accurate Enthalpy of Formation of Hydroperoxyl Radical, HO 2 † journal, June 2006

Uncertainty of the rate parameters of several important elementary reactions of the H2 and syngas combustion systems journal, May 2015

A global sensitivity study of sulfur chemistry in a premixed methane flame model using HDMR journal, November 2008

Evaluated Kinetics of the Reactions of H and CH 3 with n -Alkanes: Experiments with n -Butane and a Combustion Model Reaction Network Analysis journal, February 2015

Effect of the uncertainty of kinetic and thermodynamic data on methane flame simulation results journal, May 2002

High-Pressure Rate Rules for Alkyl + O 2 Reactions. 2. The Isomerization, Cyclic Ether Formation, and β-Scission Reactions of Hydroperoxy Alkyl Radicals journal, May 2012

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Log-normal Distributions across the Sciences: Keys and Clues journal, January 2001

Transforming data into knowledge—Process Informatics for combustion chemistry
journal, January 2007

Uncertainty quantification of reaction mechanisms accounting for correlations introduced by rate rules and fitted Arrhenius parameters
journal, September 2013

Uncertainty quantification: Making predictions of complex reaction systems reliable
journal, October 2010

Inertia and driving force of chemical reactions
journal, January 1938

Investigation of the effect of correlated uncertain rate parameters on a model of hydrogen combustion using a generalized HDMR method
journal, January 2017

Why so many published sensitivity analyses are false: A systematic review of sensitivity analysis practices
journal, April 2019

Evaluated Kinetic Data for Combustion Modelling
journal, May 1992

Engineering approximations for activation energies in hydrogen transfer reactions
journal, October 2000

Towards cleaner combustion engines through groundbreaking detailed chemical kinetic models
journal, January 2011

Lexicography of kinetic modeling of complex reaction networks
journal, January 2005

Optimized chemical mechanism for combustion of gasoline surrogate fuels
journal, May 2015

Uncertainty quantification in chemical systems
journal, November 2009

Combustion kinetic model uncertainty quantification, propagation and minimization
journal, April 2015

Sensitivity Analysis in Chemical Kinetics
journal, October 1983

Uncertainty of Arrhenius parameters
journal, April 2011

Confidence Intervals for the Mean of a Log-Normal Distribution
journal, January 2005

Local and global uncertainty analysis of complex chemical kinetic systems
journal, October 2006

Active Thermochemical Tables: thermochemistry for the 21st century
journal, January 2005

Optimized reaction mechanism rate rules for ignition of normal alkanes
journal, November 2016

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
journal, June 2016

Investigation of the effect of correlated uncertain rate parameters via the calculation of global and local sensitivity indices
journal, November 2017

Mechanism optimization based on reaction rate rules
journal, February 2014

Rate constants for the H abstraction from alkanes (R–H) by R′O2 radicals: A systematic study on the impact of R and R′
journal, January 2007

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
journal, September 2007

Adaptive Smolyak Pseudospectral Approximations
journal, January 2013

Local and Global Uncertainty Analyses of a Methane Flame Model
journal, November 2005

Variance based sensitivity analysis of model output. Design and estimator for the total sensitivity index
journal, February 2010

The method of uncertainty quantification and minimization using polynomial chaos expansions
journal, December 2011

First- and Second-Order Sensitivity Analysis of a Photochemically Reactive System (a Green's Function Approach)
journal, April 1997

Active Thermochemical Tables: Accurate Enthalpy of Formation of Hydroperoxyl Radical, HO ₂ ^†
journal, June 2006

Uncertainty of the rate parameters of several important elementary reactions of the H2 and syngas combustion systems
journal, May 2015

A global sensitivity study of sulfur chemistry in a premixed methane flame model using HDMR
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Evaluated Kinetics of the Reactions of H and CH ₃ with n -Alkanes: Experiments with n -Butane and a Combustion Model Reaction Network Analysis
journal, February 2015

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journal, September 2005

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