Estimating reaction parameters in mechanism‐enabled population balance models of nanoparticle size distributions: A Bayesian inverse problem approach
- Authors:
-
[2];
- Department of Mathematics Colorado State University Fort Collins Colorado USA
- Department of Mathematics Colorado State University Fort Collins Colorado USA, Department of Geosciences Colorado State University Fort Collins Colorado USA
- Department of Chemistry Colorado State University Fort Collins Colorado USA
- Department of Chemistry Colorado State University Fort Collins Colorado USA, Department of Chemistry University of Basel Basel Switzerland
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1826851
- Grant/Contract Number:
- SE‐FG402‐02ER15453
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Journal of Computational Chemistry
- Additional Journal Information:
- Journal Name: Journal of Computational Chemistry Journal Volume: 43 Journal Issue: 1; Journal ID: ISSN 0192-8651
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Long, Danny K., Bangerth, Wolfgang, Handwerk, Derek R., Whitehead, Christopher B., Shipman, Patrick D., and Finke, Richard G. Estimating reaction parameters in mechanism‐enabled population balance models of nanoparticle size distributions: A Bayesian inverse problem approach. United States: N. p., 2021.
Web. doi:10.1002/jcc.26770.
Long, Danny K., Bangerth, Wolfgang, Handwerk, Derek R., Whitehead, Christopher B., Shipman, Patrick D., & Finke, Richard G. Estimating reaction parameters in mechanism‐enabled population balance models of nanoparticle size distributions: A Bayesian inverse problem approach. United States. https://doi.org/10.1002/jcc.26770
Long, Danny K., Bangerth, Wolfgang, Handwerk, Derek R., Whitehead, Christopher B., Shipman, Patrick D., and Finke, Richard G. Thu .
"Estimating reaction parameters in mechanism‐enabled population balance models of nanoparticle size distributions: A Bayesian inverse problem approach". United States. https://doi.org/10.1002/jcc.26770.
@article{osti_1826851,
title = {Estimating reaction parameters in mechanism‐enabled population balance models of nanoparticle size distributions: A Bayesian inverse problem approach},
author = {Long, Danny K. and Bangerth, Wolfgang and Handwerk, Derek R. and Whitehead, Christopher B. and Shipman, Patrick D. and Finke, Richard G.},
abstractNote = {},
doi = {10.1002/jcc.26770},
journal = {Journal of Computational Chemistry},
number = 1,
volume = 43,
place = {United States},
year = {2021},
month = {10}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1002/jcc.26770
https://doi.org/10.1002/jcc.26770
Other availability
Search WorldCat to find libraries that may hold this journal
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
High Efficiency Carrier Multiplication in PbSe Nanocrystals: Implications for Solar Energy Conversion
journal, May 2004
- Schaller, R. D.; Klimov, V. I.
- Physical Review Letters, Vol. 92, Issue 18
Data fusion by joint non-negative matrix factorization for hypothesizing pseudo-chemistry using Bayesian networks
journal, January 2020
- Puliyanda, Anjana; Sivaramakrishnan, Kaushik; Li, Zukui
- Reaction Chemistry & Engineering, Vol. 5, Issue 9
Bayes Factors
journal, June 1995
- Kass, Robert E.; Raftery, Adrian E.
- Journal of the American Statistical Association, Vol. 90, Issue 430
Uncertainty quantification of reaction mechanisms accounting for correlations introduced by rate rules and fitted Arrhenius parameters
journal, September 2013
- Prager, Jens; Najm, Habib N.; Sargsyan, Khachik
- Combustion and Flame, Vol. 160, Issue 9
Emergence of colloidal quantum-dot light-emitting technologies
journal, December 2012
- Shirasaki, Yasuhiro; Supran, Geoffrey J.; Bawendi, Moungi G.
- Nature Photonics, Vol. 7, Issue 1
Climate and energy challenges for materials science
journal, January 2016
- Gielen, Dolf; Boshell, Francisco; Saygin, Deger
- Nature Materials, Vol. 15, Issue 2
Nanoparticle Nucleation Is Termolecular in Metal and Involves Hydrogen: Evidence for a Kinetically Effective Nucleus of Three {Ir 3 H 2 x ·P 2 W 15 Nb 3 O 62 } 6– in Ir(0) n Nanoparticle Formation From [(1,5-COD)Ir I ·P 2 W 15 Nb 3 O 62 ] 8– Plus Dihydrogen
journal, April 2017
- Özkar, Saim; Finke, Richard G.
- Journal of the American Chemical Society, Vol. 139, Issue 15
Transition Metal Nanocluster Formation Kinetic and Mechanistic Studies. A New Mechanism When Hydrogen Is the Reductant: Slow, Continuous Nucleation and Fast Autocatalytic Surface Growth
journal, October 1997
- Watzky, Murielle A.; Finke, Richard G.
- Journal of the American Chemical Society, Vol. 119, Issue 43
Colloidal nanoparticle size control: experimental and kinetic modeling investigation of the ligand–metal binding role in controlling the nucleation and growth kinetics
journal, January 2017
- Mozaffari, Saeed; Li, Wenhui; Thompson, Coogan
- Nanoscale, Vol. 9, Issue 36
Probabilistic parameter estimation in a 2-step chemical kinetics model for n -dodecane jet autoignition
journal, February 2018
- Hakim, Layal; Lacaze, Guilhem; Khalil, Mohammad
- Combustion Theory and Modelling, Vol. 22, Issue 3
“Burst Nucleation” vs Autocatalytic, “Burst” Growth in Near-Monodisperse Particle-Formation Reactions
journal, October 2020
- Whitehead, Christopher B.; Watzky, Murielle A.; Finke, Richard G.
- The Journal of Physical Chemistry C, Vol. 124, Issue 45
Uncertainty and variability in models of the cardiac action potential: Can we build trustworthy models?
journal, July 2016
- Johnstone, Ross H.; Chang, Eugene T. Y.; Bardenet, Rémi
- Journal of Molecular and Cellular Cardiology, Vol. 96
A Four-Step Mechanism for the Formation of Supported-Nanoparticle Heterogenous Catalysts in Contact with Solution: The Conversion of Ir(1,5-COD)Cl/γ-Al 2 O 3 to Ir(0) ∼170 /γ-Al 2 O 3
journal, January 2014
- Kent, Patrick D.; Mondloch, Joseph E.; Finke, Richard G.
- Journal of the American Chemical Society, Vol. 136, Issue 5
Optimal scaling for various Metropolis-Hastings algorithms
journal, November 2001
- Roberts, Gareth O.; Rosenthal, Jeffrey S.
- Statistical Science, Vol. 16, Issue 4
Mechanism-Enabled Population Balance Modeling of Particle Formation en Route to Particle Average Size and Size Distribution Understanding and Control
journal, September 2019
- Handwerk, Derek R.; Shipman, Patrick D.; Whitehead, Christopher B.
- Journal of the American Chemical Society, Vol. 141, Issue 40
An introduction to Bayesian methods for analyzing chemistry data
journal, July 2009
- Hibbert, D. B.; Armstrong, N.
- Chemometrics and Intelligent Laboratory Systems, Vol. 97, Issue 2
Optimized reaction mechanism rate rules for ignition of normal alkanes
journal, November 2016
- Cai, Liming; Pitsch, Heinz; Mohamed, Samah Y.
- Combustion and Flame, Vol. 173
Light-emitting diodes made from cadmium selenide nanocrystals and a semiconducting polymer
journal, August 1994
- Colvin, V. L.; Schlamp, M. C.; Alivisatos, A. P.
- Nature, Vol. 370, Issue 6488
Nanocluster Nucleation, Growth, and Then Agglomeration Kinetic and Mechanistic Studies: A More General, Four-Step Mechanism Involving Double Autocatalysis
journal, October 2005
- Besson, Claire; Finney, Eric E.; Finke, Richard G.
- Chemistry of Materials, Vol. 17, Issue 20
Palladium Nanoparticles in Polyols: Synthesis, Catalytic Couplings, and Hydrogenations
journal, August 2019
- Favier, Isabelle; Pla, Daniel; Gómez, Montserrat
- Chemical Reviews, Vol. 120, Issue 2
Statistics of Parameter Estimates: A Concrete Example
journal, January 2015
- Aguilar, Oscar; Allmaras, Moritz; Bangerth, Wolfgang
- SIAM Review, Vol. 57, Issue 1
Bayesian analysis of syngas chemistry models
journal, October 2013
- Braman, Kalen; Oliver, Todd A.; Raman, Venkat
- Combustion Theory and Modelling, Vol. 17, Issue 5
Local and Global Uncertainty Analyses of a Methane Flame Model
journal, November 2005
- Zádor, Judit; Zsély, István Gy.; Turányi, Tamás
- The Journal of Physical Chemistry A, Vol. 109, Issue 43
The Four-Step, Double-Autocatalytic Mechanism for Transition-Metal Nanocluster Nucleation, Growth, and Then Agglomeration: Metal, Ligand, Concentration, Temperature, and Solvent Dependency Studies
journal, March 2008
- Finney, Eric E.; Finke, Richard G.
- Chemistry of Materials, Vol. 20, Issue 5
Depleted-Heterojunction Colloidal Quantum Dot Solar Cells
journal, May 2010
- Pattantyus-Abraham, Andras G.; Kramer, Illan J.; Barkhouse, Aaron R.
- ACS Nano, Vol. 4, Issue 6
Adaptive soft sensor for quality prediction of chemical processes based on selective ensemble of local partial least squares models
journal, March 2015
- Shao, Weiming; Tian, Xuemin
- Chemical Engineering Research and Design, Vol. 95
Roles of Sulfur Oxidation Pathways in the Variability in Stable Sulfur Isotopic Composition of Sulfate Aerosols at an Urban Site in Beijing, China
journal, October 2020
- Fan, Mei-Yi; Zhang, Yan-Lin; Lin, Yu-Chi
- Environmental Science & Technology Letters, Vol. 7, Issue 12
Structural and chemical mechanisms governing stability of inorganic Janus nanotubes
journal, March 2021
- Bölle, Felix T.; Mikkelsen, August E. G.; Thygesen, Kristian S.
- npj Computational Materials, Vol. 7, Issue 1
Bayesian error analysis model for reconstructing transcriptional regulatory networks
journal, May 2006
- Sun, N.; Carroll, R. J.; Zhao, H.
- Proceedings of the National Academy of Sciences, Vol. 103, Issue 21
Red, green, and blue quantum dot LEDs with solution processable ZnO nanocrystal electron injection layers
journal, January 2008
- Stouwdam, Jan W.; Janssen, René A. J.
- Journal of Materials Chemistry, Vol. 18, Issue 16
The development of strategies for nanoparticle synthesis: Considerations for deepening understanding of inherently complex systems
journal, May 2019
- Lee, Jennifer M.; Miller, Rebecca C.; Moloney, Lily J.
- Journal of Solid State Chemistry, Vol. 273
Two-Step Nucleation and Growth of InP Quantum Dots via Magic-Sized Cluster Intermediates
journal, February 2015
- Gary, Dylan C.; Terban, Maxwell W.; Billinge, Simon J. L.
- Chemistry of Materials, Vol. 27, Issue 4
Use of Bayesian Inference for Parameter Recovery in DC and AC Voltammetry
journal, October 2017
- Gavaghan, David J.; Cooper, Jonathan; Daly, Aidan C.
- ChemElectroChem, Vol. 5, Issue 6
Using Purely Sinusoidal Voltammetry for Rapid Inference of Surface-Confined Electrochemical Reaction Parameters
journal, January 2021
- Lloyd-Laney, Henry O.; Yates, Nicholas D. J.; Robinson, Martin J.
- Analytical Chemistry, Vol. 93, Issue 4
A Mechanism for Transition-Metal Nanoparticle Self-Assembly
journal, June 2005
- Besson, Claire; Finney, Eric E.; Finke, Richard G.
- Journal of the American Chemical Society, Vol. 127, Issue 22
LaMer's 1950 model of particle formation: a review and critical analysis of its classical nucleation and fluctuation theory basis, of competing models and mechanisms for phase-changes and particle formation, and then of its application to silver halide, semiconductor, metal, and metal-oxide nanoparticles
journal, January 2021
- Whitehead, Christopher B.; Özkar, Saim; Finke, Richard G.
- Materials Advances, Vol. 2, Issue 1
Tuning the Catalytic Activity and Selectivity of Pd Nanoparticles Using Ligand-Modified Supports and Surfaces
journal, September 2017
- da Silva, Fernanda Parra; Fiorio, Jhonatan Luiz; Rossi, Liane Marcia
- ACS Omega, Vol. 2, Issue 9
Tunable Broad Light Emission from 3D “Hollow” Bromide Perovskites through Defect Engineering
journal, April 2021
- Spanopoulos, Ioannis; Hadar, Ido; Ke, Weijun
- Journal of the American Chemical Society, Vol. 143, Issue 18
Some problems in particle technology
journal, August 1964
- Hulburt, H. M.; Katz, S.
- Chemical Engineering Science, Vol. 19, Issue 8
Temperature Weighted Histogram Analysis Method, Replica Exchange, and Transition Paths †
journal, April 2005
- Gallicchio, Emilio; Andrec, Michael; Felts, Anthony K.
- The Journal of Physical Chemistry B, Vol. 109, Issue 14
Population balance modelling to describe the particle aggregation process: A review
journal, February 2018
- Jeldres, Ricardo I.; Fawell, Phillip D.; Florio, Brendan J.
- Powder Technology, Vol. 326
A full-Bayesian approach to the inverse problem for steady-state groundwater flow and heat transport
journal, December 2006
- Jiang, Yefang; Woodbury, Allan D.
- Geophysical Journal International, Vol. 167, Issue 3
Particle Size Distributions via Mechanism-Enabled Population Balance Modeling
journal, January 2020
- Handwerk, Derek R.; Shipman, Patrick D.; Whitehead, Christopher B.
- The Journal of Physical Chemistry C, Vol. 124, Issue 8
Nanoparticle Formation Kinetics, Mechanisms, and Accurate Rate Constants: Examination of a Second-Generation Ir(0) n Particle Formation System by Five Monitoring Methods Plus Initial Mechanism-Enabled Population Balance Modeling
journal, June 2021
- Whitehead, Christopher B.; Handwerk, Derek R.; Shipman, Patrick D.
- The Journal of Physical Chemistry C, Vol. 125, Issue 24
An introduction to Bayesian methods for analyzing chemistry data
journal, July 2009
- Armstrong, N.; Hibbert, D. B.
- Chemometrics and Intelligent Laboratory Systems, Vol. 97, Issue 2
Using Reduction Kinetics to Control and Predict the Outcome of a Colloidal Synthesis of Noble-Metal Nanocrystals
journal, February 2021
- Nguyen, Quynh N.; Chen, Ruhui; Lyu, Zhiheng
- Inorganic Chemistry, Vol. 60, Issue 7
Data-free inference of the joint distribution of uncertain model parameters
journal, March 2012
- Berry, Robert D.; Najm, Habib N.; Debusschere, Bert J.
- Journal of Computational Physics, Vol. 231, Issue 5
Oscillations in chemical systems. 18. Mechanisms of chemical oscillators: conceptual bases
journal, June 1977
- Field, Richard J.; Noyes, Richard M.
- Accounts of Chemical Research, Vol. 10, Issue 6
Concept of ?magic? number clusters as a new approach to the interpretation of unusual kinetics of the Heck reaction with aryl bromides
journal, February 2005
- Schmidt, A. F.; Smirnov, V. V.
- Topics in Catalysis, Vol. 32, Issue 1-2
Transition-Metal Nanocluster Size vs Formation Time and the Catalytically Effective Nucleus Number: A Mechanism-Based Treatment
journal, September 2008
- Watzky, Murielle A.; Finney, Eric E.; Finke, Richard G.
- Journal of the American Chemical Society, Vol. 130, Issue 36
On the Statistical Calibration of Physical Models: STATISTICAL CALIBRATION OF PHYSICAL MODELS
journal, February 2015
- Sargsyan, K.; Najm, H. N.; Ghanem, R.
- International Journal of Chemical Kinetics, Vol. 47, Issue 4
LaMer’s 1950 Model for Particle Formation of Instantaneous Nucleation and Diffusion-Controlled Growth: A Historical Look at the Model’s Origins, Assumptions, Equations, and Underlying Sulfur Sol Formation Kinetics Data
journal, August 2019
- Whitehead, Christopher B.; Özkar, Saim; Finke, Richard G.
- Chemistry of Materials, Vol. 31, Issue 18
Transition-Metal Nanocluster Kinetic and Mechanistic Studies Emphasizing Nanocluster Agglomeration: Demonstration of a Kinetic Method That Allows Monitoring of All Three Phases of Nanocluster Formation and Aging
journal, January 2004
- Hornstein, Brooks J.; Finke, Richard G.
- Chemistry of Materials, Vol. 16, Issue 1
Modeling Auto-Ignition Transients in Reacting Diesel Jets
journal, May 2016
- Hakim, Layal; Lacaze, Guilhem; Khalil, Mohammad
- Journal of Engineering for Gas Turbines and Power, Vol. 138, Issue 11
Estimating Parameters in Physical Models through Bayesian Inversion: A Complete Example
journal, January 2013
- Allmaras, Moritz; Bangerth, Wolfgang; Linhart, Jean Marie
- SIAM Review, Vol. 55, Issue 1
Prospects of Colloidal Nanocrystals for Electronic and Optoelectronic Applications
journal, January 2010
- Talapin, Dmitri V.; Lee, Jong-Soo; Kovalenko, Maksym V.
- Chemical Reviews, Vol. 110, Issue 1
Accounting for uncertainty in RCCE species selection
journal, October 2019
- Cisneros-Garibay, Esteban; Pantano, Carlos; Freund, Jonathan B.
- Combustion and Flame, Vol. 208
Bayesian inference of chemical kinetic models from proposed reactions
journal, February 2015
- Galagali, Nikhil; Marzouk, Youssef M.
- Chemical Engineering Science, Vol. 123
On the population balance equation
journal, January 2012
- Sporleder, Federico; Borka, Zsolt; Solsvik, Jannike
- Reviews in Chemical Engineering, Vol. 28, Issue 2-3
Adaptive soft sensor based on online support vector regression and Bayesian ensemble learning for various states in chemical plants
journal, October 2014
- Kaneko, Hiromasa; Funatsu, Kimito
- Chemometrics and Intelligent Laboratory Systems, Vol. 137
Theory, Production and Mechanism of Formation of Monodispersed Hydrosols
journal, November 1950
- LaMer, Victor K.; Dinegar, Robert H.
- Journal of the American Chemical Society, Vol. 72, Issue 11
Nanocrystals of Cesium Lead Halide Perovskites (CsPbX 3 , X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut
journal, February 2015
- Protesescu, Loredana; Yakunin, Sergii; Bodnarchuk, Maryna I.
- Nano Letters, Vol. 15, Issue 6
Population Balance Modeling: Current Status and Future Prospects
journal, June 2014
- Ramkrishna, Doraiswami; Singh, Meenesh R.
- Annual Review of Chemical and Biomolecular Engineering, Vol. 5, Issue 1
Platinum nanoparticles on Al2O3: Correlation between the particle size and activity in total methane oxidation
journal, November 2009
- Beck, Irene E.; Bukhtiyarov, Valerii I.; Pakharukov, Ilya Yu.
- Journal of Catalysis, Vol. 268, Issue 1
Catalysis with Colloidal Ruthenium Nanoparticles
journal, January 2020
- Axet, M. Rosa; Philippot, Karine
- Chemical Reviews, Vol. 120, Issue 2
Nucleation is Second Order: An Apparent Kinetically Effective Nucleus of Two for Ir(0) n Nanoparticle Formation from [(1,5-COD)Ir I ·P 2 W 15 Nb 3 O 62 ] 8– Plus Hydrogen
journal, December 2014
- Laxson, William W.; Finke, Richard G.
- Journal of the American Chemical Society, Vol. 136, Issue 50