TAPsolver: A Python package for the simulation and analysis of TAP reactor experiments

Yonge, Adam; Kunz, M. Ross; Batchu, Rakesh; Fang, Zongtang; Issac, Tobin; Fushimi, Rebecca; Medford, Andrew J.

doi:10.1016/j.cej.2021.129377

Title: TAPsolver: A Python package for the simulation and analysis of TAP reactor experiments

Journal Article · 01 September 2021 · Chemical Engineering Journal

DOI: https://doi.org/10.1016/j.cej.2021.129377 · OSTI ID:1782887

Yonge, Adam; Kunz, M. Ross; Batchu, Rakesh; Fang, Zongtang; Issac, Tobin; Fushimi, Rebecca; Medford, Andrew J.

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Sponsoring Organization:: USDOE

OSTI ID:: 1782887

Journal Information:: Chemical Engineering Journal, Journal Name: Chemical Engineering Journal Journal Issue: P1 Vol. 420; ISSN 1385-8947

Publisher:: ElsevierCopyright Statement

Country of Publication:: Switzerland

Language:: English

References (74)

A general and robust approach for defining and solving microkinetic catalytic systems Gusmão, Gabriel S.; Christopher, Phillip AIChE Journal, Vol. 61, Issue 1 https://doi.org/10.1002/aic.14627	journal	September 2014
Construction and optimization of complex surface-reaction mechanisms Aghalayam, Preeti; Park, Young K.; Vlachos, Dionisios G. AIChE Journal, Vol. 46, Issue 10 https://doi.org/10.1002/aic.690461013	journal	October 2000
Rate-Reactivity Model: A New Theoretical Basis for Systematic Kinetic Characterization of Heterogeneous Catalysts: RATE-REACTIVITY MODEL FOR KINETIC CHARACTERIZATION OF HETEROGENEOUS CATALYSTS Yablonsky, Gregory S.; Redekop, Evgeniy A.; Constales, Denis International Journal of Chemical Kinetics, Vol. 48, Issue 6 https://doi.org/10.1002/kin.20988	journal	March 2016
The Bayesian information criterion: background, derivation, and applications: The Bayesian information criterion Neath, Andrew A.; Cavanaugh, Joseph E. Wiley Interdisciplinary Reviews: Computational Statistics, Vol. 4, Issue 2 https://doi.org/10.1002/wics.199	journal	December 2011
Kinetic Study of the CO Oxidation over Pt/γ-Al2O3and Pt/Rh/CeO2/γ-Al2O3in the Presence of H2O and CO2 Nibbelke, R. H.; Campman, M. A. J.; Hoebink, J. H. B. J. Journal of Catalysis, Vol. 171, Issue 2 https://doi.org/10.1006/jcat.1997.1785	journal	October 1997
The Kinetics of Carbon Monoxide Oxidation on Tin(IV) Oxide Supported Platinum Catalysts Grass, K.; Lintz, H. -G. Journal of Catalysis, Vol. 172, Issue 2 https://doi.org/10.1006/jcat.1997.1886	journal	December 1997
A DFT Study on CO Oxidation over Co3O4 Broqvist, P. Journal of Catalysis, Vol. 210, Issue 1 https://doi.org/10.1006/jcat.2002.3678	journal	August 2002
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends Medford, Andrew J.; Shi, Chuan; Hoffmann, Max J. Catalysis Letters, Vol. 145, Issue 3 https://doi.org/10.1007/s10562-015-1495-6	journal	February 2015
Surface chemistry models of carbon monoxide oxidation on supported platinum catalysts Herz, R. Journal of Catalysis, Vol. 65, Issue 2 https://doi.org/10.1016/0021-9517(80)90306-1	journal	October 1980
Kinetics and multiple rate states of CO oxidation on Pt II. Linking UHV and atmospheric pressure kinetic behavior Harold, M. Journal of Catalysis, Vol. 127, Issue 2 https://doi.org/10.1016/0021-9517(91)90183-5	journal	February 1991
Transient kinetic methods Biloen, P. Journal of Molecular Catalysis, Vol. 21, Issue 1-3 https://doi.org/10.1016/0304-5102(93)80108-7	journal	October 1983
Multi-zone TAP-reactors theory and application: I. The global transfer matrix equation Constales, D.; Yablonsky, G. S.; Marin, G. B. Chemical Engineering Science, Vol. 56, Issue 1 https://doi.org/10.1016/S0009-2509(00)00216-5	journal	January 2001
Modeling of fast pulse responses in the Multitrack: an advanced TAP reactor Delgado, J. A.; Nijhuis, T. A.; Kapteijn, F. Chemical Engineering Science, Vol. 57, Issue 11 https://doi.org/10.1016/S0009-2509(02)00071-4	journal	June 2002
Transient operation of a catalytic liquid–liquid plug flow reactor for kinetics measurements Caravieilhes, S.; Schweich, D.; de Bellefon, C. Chemical Engineering Science, Vol. 57, Issue 14 https://doi.org/10.1016/S0009-2509(02)00143-4	journal	July 2002
Thin-zone TAP-reactor – theory and application Shekhtman, S. O.; Yablonsky, G. S.; Chen, S. Chemical Engineering Science, Vol. 54, Issue 20 https://doi.org/10.1016/S0009-2509(98)00534-X	journal	October 1999
Kinetic investigations of hydrolysis and condensation of the glycidoxypropyltrimethoxysilane/aminopropyltriethoxy-silane system by means of FT-Raman spectroscopy I Riegel, B.; Blittersdorf, S.; Kiefer, W. Journal of Non-Crystalline Solids, Vol. 226, Issue 1-2 https://doi.org/10.1016/S0022-3093(97)00487-0	journal	May 1998
Mathematical treatment of transient kinetic data: Combination of parameter estimation with solving the related partial differential equations van der Linde, Simon C.; Nijhuis, T. A.; Dekker, F. H. M. Applied Catalysis A: General, Vol. 151, Issue 1 https://doi.org/10.1016/S0926-860X(96)00260-8	journal	March 1997
TAP-2: An interrogative kinetics approach Gleaves, John T.; Yablonskii, Gregory S.; Phanawadee, Phungphai Applied Catalysis A: General, Vol. 160, Issue 1 https://doi.org/10.1016/S0926-860X(97)00124-5	journal	October 1997
On the use of mechanistic CO oxidation models with a platinum monolith catalyst Salomons, S.; Hayes, R. E.; Votsmeier, M. Applied Catalysis B: Environmental, Vol. 70, Issue 1-4 https://doi.org/10.1016/j.apcatb.2006.01.022	journal	January 2007
Kinetic study and the effect of particle size on low temperature CO oxidation over Pt/TiO2 catalysts Li, Na; Chen, Qiu-Yan; Luo, Liang-Feng Applied Catalysis B: Environmental, Vol. 142-143 https://doi.org/10.1016/j.apcatb.2013.05.068	journal	October 2013
Micro-kinetic analysis of direct N2O decomposition over steam-activated Fe-silicalite from transient experiments in the TAP reactor Kondratenko, E.; Perezramirez, J. Catalysis Today, Vol. 121, Issue 3-4 https://doi.org/10.1016/j.cattod.2006.08.066	journal	March 2007
Oxidative coupling of methane—A complex surface/gas phase mechanism with strong impact on the reaction engineering Beck, Benjamin; Fleischer, Vinzenz; Arndt, Sebastian Catalysis Today, Vol. 228 https://doi.org/10.1016/j.cattod.2013.11.059	journal	June 2014
Model-based design of experiments for parameter precision: State of the art Franceschini, Gaia; Macchietto, Sandro Chemical Engineering Science, Vol. 63, Issue 19 https://doi.org/10.1016/j.ces.2007.11.034	journal	October 2008
A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior Salciccioli, M.; Stamatakis, M.; Caratzoulas, S. Chemical Engineering Science, Vol. 66, Issue 19 https://doi.org/10.1016/j.ces.2011.05.050	journal	October 2011
Pulse response analysis using the Y-procedure: A data science approach Ross Kunz, M.; Borders, Tammie; Redekop, Evgeniy Chemical Engineering Science, Vol. 192 https://doi.org/10.1016/j.ces.2018.06.078	journal	December 2018
Language-oriented rule-based reaction network generation and analysis: Description of RING Rangarajan, Srinivas; Bhan, Aditya; Daoutidis, Prodromos Computers & Chemical Engineering, Vol. 45 https://doi.org/10.1016/j.compchemeng.2012.06.008	journal	October 2012
kmos: A lattice kinetic Monte Carlo framework Hoffmann, Max J.; Matera, Sebastian; Reuter, Karsten Computer Physics Communications, Vol. 185, Issue 7 https://doi.org/10.1016/j.cpc.2014.04.003	journal	July 2014
Mechanistic origin of the different activity of Rh-ZSM-5 and Fe-ZSM-5 in N2O decomposition Kondratenko, E.; Kondratenko, V.; Santiago, M. Journal of Catalysis, Vol. 256, Issue 2 https://doi.org/10.1016/j.jcat.2008.03.016	journal	June 2008
On highly active partially oxidized platinum in carbon monoxide oxidation over supported platinum catalysts Alayon, E. M. C.; Singh, J.; Nachtegaal, M. Journal of Catalysis, Vol. 263, Issue 2 https://doi.org/10.1016/j.jcat.2009.02.010	journal	April 2009
Microkinetic modeling of the NO+H2 system on Pt/Al2O3 catalyst using temporal analysis of products Kumar, Ashok; Zheng, Xiaolin; Harold, Michael P. Journal of Catalysis, Vol. 279, Issue 1 https://doi.org/10.1016/j.jcat.2010.12.006	journal	April 2011
Effect of multiscale model uncertainty on identification of optimal catalyst properties Ulissi, Z.; Prasad, V.; Vlachos, D. G. Journal of Catalysis, Vol. 281, Issue 2 https://doi.org/10.1016/j.jcat.2011.05.019	journal	July 2011
Reaction network for the total oxidation of toluene over CuO–CeO2/Al2O3 Menon, Unmesh; Galvita, Vladimir V.; Marin, Guy B. Journal of Catalysis, Vol. 283, Issue 1 https://doi.org/10.1016/j.jcat.2011.05.024	journal	October 2011
Kinetic modeling of the total oxidation of propane over Cu- and Ce-based catalysts Balcaen, V.; Poelman, H.; Poelman, D. Journal of Catalysis, Vol. 283, Issue 1 https://doi.org/10.1016/j.jcat.2011.07.005	journal	October 2011
A DFT study of the acid-catalyzed conversion of 2,5-dimethylfuran and ethylene to p-xylene Nikbin, Nima; Do, Phuong T.; Caratzoulas, Stavros Journal of Catalysis, Vol. 297 https://doi.org/10.1016/j.jcat.2012.09.017	journal	January 2013
Rational nanoparticle synthesis to determine the effects of size, support, and K dopant on Ru activity for levulinic acid hydrogenation to γ-valerolactone Cao, Shuo; Monnier, John R.; Williams, Christopher T. Journal of Catalysis, Vol. 326 https://doi.org/10.1016/j.jcat.2015.03.004	journal	June 2015
Temporal analysis of products (TAP)—Recent advances in technology for kinetic analysis of multi-component catalysts Gleaves, John T.; Yablonsky, Gregory; Zheng, Xiaolin Journal of Molecular Catalysis A: Chemical, Vol. 315, Issue 2 https://doi.org/10.1016/j.molcata.2009.06.017	journal	January 2010
Simulation and fitting of complex reaction network TPR: The key is the objective function Savara, Aditya Surface Science, Vol. 653 https://doi.org/10.1016/j.susc.2016.07.001	journal	November 2016
Leveraging Thermochemistry Data to Build Accurate Microkinetic Models Tian, Huijie; Rangarajan, Srinivas The Journal of Physical Chemistry C, Vol. 124, Issue 10 https://doi.org/10.1021/acs.jpcc.0c00491	journal	February 2020
Automatic Generation of Microkinetic Mechanisms for Heterogeneous Catalysis Goldsmith, C. Franklin; West, Richard H. The Journal of Physical Chemistry C, Vol. 121, Issue 18 https://doi.org/10.1021/acs.jpcc.7b02133	journal	May 2017
Sequential-Optimization-Based Framework for Robust Modeling and Design of Heterogeneous Catalytic Systems Rangarajan, Srinivas; Maravelias, Christos T.; Mavrikakis, Manos The Journal of Physical Chemistry C, Vol. 121, Issue 46 https://doi.org/10.1021/acs.jpcc.7b08089	journal	November 2017
Extrapolating Energetics on Clusters and Single-Crystal Surfaces to Nanoparticles by Machine-Learning Scheme Jinnouchi, Ryosuke; Hirata, Hirohito; Asahi, Ryoji The Journal of Physical Chemistry C, Vol. 121, Issue 47 https://doi.org/10.1021/acs.jpcc.7b08686	journal	November 2017
Predicting Catalytic Activity of Nanoparticles by a DFT-Aided Machine-Learning Algorithm Jinnouchi, Ryosuke; Asahi, Ryoji The Journal of Physical Chemistry Letters, Vol. 8, Issue 17 https://doi.org/10.1021/acs.jpclett.7b02010	journal	August 2017
Theoretical Investigation of the Hydrodeoxygenation of Levulinic Acid to γ-Valerolactone over Ru(0001) Mamun, Osman; Walker, Eric; Faheem, Muhammad ACS Catalysis, Vol. 7, Issue 1 https://doi.org/10.1021/acscatal.6b02548	journal	December 2016
Liquid-Phase Modeling in Heterogeneous Catalysis Saleheen, Mohammad; Heyden, Andreas ACS Catalysis, Vol. 8, Issue 3 https://doi.org/10.1021/acscatal.7b04367	journal	January 2018
Extracting Knowledge from Data through Catalysis Informatics Medford, Andrew J.; Kunz, M. Ross; Ewing, Sarah M. ACS Catalysis, Vol. 8, Issue 8 https://doi.org/10.1021/acscatal.8b01708	journal	June 2018
Developing a Raman Spectrokinetic Approach To Gain Insights into the Structure–Reactivity Relationship of Supported Metal Oxide Catalysts Moncada, Jorge; Adams, William R.; Thakur, Raj ACS Catalysis, Vol. 8, Issue 10 https://doi.org/10.1021/acscatal.8b02041	journal	August 2018
Progress in Accurate Chemical Kinetic Modeling, Simulations, and Parameter Estimation for Heterogeneous Catalysis Matera, Sebastian; Schneider, William F.; Heyden, Andreas ACS Catalysis, Vol. 9, Issue 8 https://doi.org/10.1021/acscatal.9b01234	journal	June 2019
Analysis of Photocatalytic Nitrogen Fixation on Rutile TiO ₂ (110) Comer, Benjamin M.; Medford, Andrew J. ACS Sustainable Chemistry & Engineering, Vol. 6, Issue 4 https://doi.org/10.1021/acssuschemeng.7b03652	journal	February 2018
Graham's Laws of diffusion and effusion Mason, E. A.; Kronstadt, Barbara Journal of Chemical Education, Vol. 44, Issue 12 https://doi.org/10.1021/ed044p740	journal	December 1967
Microkinetic Modeling and Reduced Rate Expressions of Ethylene Hydrogenation and Ethane Hydrogenolysis on Platinum Salciccioli, M.; Chen, Y.; Vlachos, D. G. Industrial & Engineering Chemistry Research, Vol. 50, Issue 1 https://doi.org/10.1021/ie100364a	journal	January 2011
Modeling and Simulation of Transient Adsorption and Reaction in Vacuum Using the Temporal Analysis of Products Reactor Rothaemel, Martin; Baerns, Manfred Industrial & Engineering Chemistry Research, Vol. 35, Issue 5 https://doi.org/10.1021/ie950379b	journal	January 1996
Development of transition-state theory Laidler, Keith J.; King, M. Christine The Journal of Physical Chemistry, Vol. 87, Issue 15 https://doi.org/10.1021/j100238a002	journal	July 1983
Kinetics of carbon monoxide oxidation on single-crystal palladium, platinum, and iridium Berlowitz, Paul J.; Peden, Charles H. F.; Goodman, D. Wayne The Journal of Physical Chemistry, Vol. 92, Issue 18 https://doi.org/10.1021/j100329a030	journal	September 1988
Chemisorption of CO and Mechanism of CO Oxidation on Supported Platinum Nanoclusters Allian, Ayman D.; Takanabe, Kazuhiro; Fujdala, Kyle L. Journal of the American Chemical Society, Vol. 133, Issue 12 https://doi.org/10.1021/ja110073u	journal	March 2011
Thermodynamic Consistency in Microkinetic Development of Surface Reaction Mechanisms Mhadeshwar, A. B.; Wang, H.; Vlachos, D. G. The Journal of Physical Chemistry B, Vol. 107, Issue 46 https://doi.org/10.1021/jp034954y	journal	November 2003
Hierarchical Multiscale Mechanism Development for Methane Partial Oxidation and Reforming and for Thermal Decomposition of Oxygenates on Rh Mhadeshwar, A. B.; Vlachos, D. G. The Journal of Physical Chemistry B, Vol. 109, Issue 35 https://doi.org/10.1021/jp052479t	journal	September 2005
High Pressure Carbon Monoxide Oxidation over Platinum (111) Farkas, A.; Zalewska-Wierzbicka, K.; Bachmann, C. The Journal of Physical Chemistry C, Vol. 117, Issue 19 https://doi.org/10.1021/jp401867g	journal	May 2013
Glycerol Adsorption on Platinum Surfaces: A Density Functional Theory Investigation with van der Waals Corrections Tereshchuk, Polina; Chaves, Anderson S.; Da Silva, Juarez L. F. The Journal of Physical Chemistry C, Vol. 118, Issue 28 https://doi.org/10.1021/jp502969s	journal	July 2014
Understanding the Growth and Chemical Activity of Co–Pt Bimetallic Clusters on TiO ₂ (110): CO Adsorption and Methanol Reaction Galhenage, Randima P.; Yan, Hui; Ahsen, Ali S. The Journal of Physical Chemistry C, Vol. 118, Issue 31 https://doi.org/10.1021/jp505003s	journal	July 2014
Mechanism of the Water Gas Shift Reaction on Pt: First Principles, Experiments, and Microkinetic Modeling Grabow, Lars C.; Gokhale, Amit A.; Evans, Steven T. The Journal of Physical Chemistry C, Vol. 112, Issue 12 https://doi.org/10.1021/jp7099702	journal	March 2008
Density Functional Theory of Electronic Structure Kohn, W.; Becke, A. D.; Parr, R. G. The Journal of Physical Chemistry, Vol. 100, Issue 31 https://doi.org/10.1021/jp960669l	journal	January 1996
Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling Sutton, Jonathan E.; Guo, Wei; Katsoulakis, Markos A. Nature Chemistry, Vol. 8, Issue 4 https://doi.org/10.1038/nchem.2454	journal	February 2016
Stability of intermediates in the glycerol hydrogenolysis on transition metal catalysts from first principles Coll, David; Delbecq, Françoise; Aray, Yosslen Phys. Chem. Chem. Phys., Vol. 13, Issue 4 https://doi.org/10.1039/C0CP00858C	journal	January 2011
Forty years of temporal analysis of products Morgan, K.; Maguire, N.; Fushimi, R. Catalysis Science & Technology, Vol. 7, Issue 12 https://doi.org/10.1039/C7CY00678K	journal	January 2017
Temporal Analysis of Products (TAP)—A Unique Catalyst Evaluation System with Submillisecond Time Resolution Gleaves, J. T.; Ebner, J. R.; Kuechler, T. C. Catalysis Reviews, Vol. 30, Issue 1 https://doi.org/10.1080/01614948808078616	journal	February 1988
Computing Forward Difference Derivatives in Engineering Optimization Barton, Russell R. Engineering Optimization, Vol. 20, Issue 3 https://doi.org/10.1080/03052159208941281	journal	December 1992
Assessing the reliability of calculated catalytic ammonia synthesis rates Medford, A. J.; Wellendorff, J.; Vojvodic, A. Science, Vol. 345, Issue 6193 https://doi.org/10.1126/science.1253486	journal	July 2014
Decoding complexity of chemical reactions Yablonsky, G. S. Theoretical Foundations of Chemical Engineering, Vol. 48, Issue 5 https://doi.org/10.1134/S004057951405025X	journal	September 2014
Computing Forward-Difference Intervals for Numerical Optimization Gill, Philip E.; Murray, Walter; Saunders, Michael A. SIAM Journal on Scientific and Statistical Computing, Vol. 4, Issue 2 https://doi.org/10.1137/0904025	journal	June 1983
Automated Derivation of the Adjoint of High-Level Transient Finite Element Programs Farrell, P. E.; Ham, D. A.; Funke, S. W. SIAM Journal on Scientific Computing, Vol. 35, Issue 4 https://doi.org/10.1137/120873558	journal	January 2013
A Hessian-Based Method for Uncertainty Quantification in Global Ocean State Estimation Kalmikov, Alexander G.; Heimbach, Patrick SIAM Journal on Scientific Computing, Vol. 36, Issue 5 https://doi.org/10.1137/130925311	journal	January 2014
DOLFIN: Automated finite element computing Logg, Anders; Wells, Garth N. ACM Transactions on Mathematical Software, Vol. 37, Issue 2 https://doi.org/10.1145/1731022.1731030	journal	April 2010
Microkinetic Analysis and Scaling Relations for Catalyst Design Motagamwala, Ali Hussain; Ball, Madelyn R.; Dumesic, James A. Annual Review of Chemical and Biomolecular Engineering, Vol. 9, Issue 1 https://doi.org/10.1146/annurev-chembioeng-060817-084103	journal	June 2018
dolfin-adjoint 2018.1: automated adjoints for FEniCS and Firedrake Mitusch, Sebastian; Funke, Simon; Dokken, Jørgen Journal of Open Source Software, Vol. 4, Issue 38 https://doi.org/10.21105/joss.01292	journal	June 2019

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