Articles | Volume 17, issue 12
https://doi.org/10.5194/acp-17-8021-2017
© Author(s) 2017. This work is distributed under
the Creative Commons Attribution 3.0 License.
the Creative Commons Attribution 3.0 License.
https://doi.org/10.5194/acp-17-8021-2017
© Author(s) 2017. This work is distributed under
the Creative Commons Attribution 3.0 License.
the Creative Commons Attribution 3.0 License.
Technical note
| 
30 Jun 2017
Technical note |
| 30 Jun 2017
Technical note: Monte Carlo genetic algorithm (MCGA) for model analysis of multiphase chemical kinetics to determine transport and reaction rate coefficients using multiple experimental data sets
Thomas Berkemeier
CORRESPONDING AUTHOR
Multiphase Chemistry Department, Max Planck Institute for Chemistry,
55128 Mainz, Germany
School of Chemical and Biomolecular
Engineering, Georgia Institute of Technology, 30320, Atlanta, GA, USA
Markus Ammann
Laboratory of Environmental Chemistry, Paul Scherrer Institute, 5232
Villigen, Switzerland
Ulrich K. Krieger
Institute for Atmospheric and Climate Science, ETH Zurich, 8092 Zurich,
Switzerland
Thomas Peter
Institute for Atmospheric and Climate Science, ETH Zurich, 8092 Zurich,
Switzerland
Peter Spichtinger
Institute for Atmospheric Physics, Johannes Gutenberg University, 55128
Mainz, Germany
Ulrich Pöschl
Multiphase Chemistry Department, Max Planck Institute for Chemistry,
55128 Mainz, Germany
Manabu Shiraiwa
Multiphase Chemistry Department, Max Planck Institute for Chemistry,
55128 Mainz, Germany
Department of Chemistry, University of California, Irvine, 92697,
Irvine, CA, USA
Andrew J. Huisman
CORRESPONDING AUTHOR
Department of Chemistry, Union College, 12308, Schenectady, NY, USA
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- Influence of particle viscosity on mass transfer and heterogeneous ozonolysis kinetics in aqueous–sucrose–maleic acid aerosol F. Marshall et al. 10.1039/C8CP01666F
- Ozone Loss on Painted Surfaces: Dependence on Relative Humidity, Aging, and Exposure to Reactive SVOCs J. Downey et al. 10.1021/acs.est.4c02208
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34 citations as recorded by crossref.
- Photoenhanced Radical Formation in Aqueous Mixtures of Levoglucosan and Benzoquinone: Implications to Photochemical Aging of Biomass-Burning Organic Aerosols L. Gerritz et al. 10.1021/acs.jpca.3c01794
- Volatile oxidation products and secondary organosiloxane aerosol from D5 + OH at varying OH exposures H. Kang et al. 10.5194/acp-23-14307-2023
- Measurement of gas-phase OH radical oxidation and film thickness of organic films at the air–water interface using material extracted from urban, remote and wood smoke aerosol R. Shepherd et al. 10.1039/D2EA00013J
- Superoxide Formation from Aqueous Reactions of Biogenic Secondary Organic Aerosols J. Wei et al. 10.1021/acs.est.0c07789
- Mass accommodation and gas–particle partitioning in secondary organic aerosols: dependence on diffusivity, volatility, particle-phase reactions, and penetration depth M. Shiraiwa & U. Pöschl 10.5194/acp-21-1565-2021
- Comparing secondary organic aerosol (SOA) volatility distributions derived from isothermal SOA particle evaporation data and FIGAERO–CIMS measurements O. Tikkanen et al. 10.5194/acp-20-10441-2020
- Reaction Mechanism of Multistage N2O5 Uptake on Methane Flame Soot V. Zelenov & E. Aparina 10.1134/S1990793122060239
- Data quality enhancement for field experiments in atmospheric chemistry via sequential Monte Carlo filters L. Röder et al. 10.5194/amt-16-1167-2023
- Aqueous-Phase Decomposition of Isoprene Hydroxy Hydroperoxide and Hydroxyl Radical Formation by Fenton-like Reactions with Iron Ions T. Fang et al. 10.1021/acs.jpca.0c02094
- Heterogeneous OH Oxidation, Shielding Effects, and Implications for the Atmospheric Fate of Terbuthylazine and Other Pesticides J. Socorro et al. 10.1021/acs.est.7b04307
- Stochastic optimization of a uranium oxide reaction mechanism using plasma flow reactor measurements M. Finko et al. 10.1038/s41598-023-35355-6
- A kinetic model of gas-particle mass transfer in aerosol: Application to phase state in aerosol C. Li et al. 10.1016/j.powtec.2020.07.062
- Daytime SO 2 chemistry on ubiquitous urban surfaces as a source of organic sulfur compounds in ambient air H. Deng et al. 10.1126/sciadv.abq6830
- Reaction Mechanism of Ozone with Methane Flame Soot: Langmuir–Hinshelwood or Unimolecular Decomposition? V. Zelenov & E. Aparina 10.1134/S1990793121030143
- Kinetic multilayer models for surface chemistry in indoor environments P. Lakey & M. Shiraiwa 10.1039/D4EM00549J
- Gas-Phase Reaction Kinetics of the Ortho and Ipso Adducts 1,2,4,5-Tetramethylbenzene–OH with O2 P. Alarcón et al. 10.1021/acsearthspacechem.1c00230
- Reactive Oxygen Species Formed by Secondary Organic Aerosols in Water and Surrogate Lung Fluid H. Tong et al. 10.1021/acs.est.8b03695
- Unexpectedly High Indoor HONO Concentrations Associated with Photochemical NO2 Transformation on Glass Windows J. Liu et al. 10.1021/acs.est.0c05624
- Distinct Temperature Trends in the Uptake of Gaseous n-Butylamine on Two Solid Diacids Y. Li et al. 10.1021/acsestair.3c00032
- Effect of Decreased Temperature on the Evaporation of α-Pinene Secondary Organic Aerosol Particles Z. Li et al. 10.1021/acsearthspacechem.9b00240
- A Kinetic Model for Predicting Trace Gas Uptake and Reaction K. Wilson et al. 10.1021/acs.jpca.2c03559
- The impact of molecular self-organisation on the atmospheric fate of a cooking aerosol proxy A. Milsom et al. 10.5194/acp-22-4895-2022
- MultilayerPy (v1.0): a Python-based framework for building, running and optimising kinetic multi-layer models of aerosols and films A. Milsom et al. 10.5194/gmd-15-7139-2022
- Optimization of process models for determining volatility distribution and viscosity of organic aerosols from isothermal particle evaporation data O. Tikkanen et al. 10.5194/acp-19-9333-2019
- Photochemical degradation of iron(III) citrate/citric acid aerosol quantified with the combination of three complementary experimental techniques and a kinetic process model J. Dou et al. 10.5194/acp-21-315-2021
- Accelerating models for multiphase chemical kinetics through machine learning with polynomial chaos expansion and neural networks T. Berkemeier et al. 10.5194/gmd-16-2037-2023
- A numerical compass for experiment design in chemical kinetics and molecular property estimation M. Krüger et al. 10.1186/s13321-024-00825-0
- Accurate Prediction of Organic Aerosol Evaporation Using Kinetic Multilayer Modeling and the Stokes–Einstein Equation S. Ingram et al. 10.1021/acs.jpca.1c00986
- Quantifying the impact of relative humidity on human exposure to gas phase squalene ozonolysis products P. Lakey et al. 10.1039/D2EA00112H
- Ozonolysis of Oleic Acid Aerosol Revisited: Multiphase Chemical Kinetics and Reaction Mechanisms T. Berkemeier et al. 10.1021/acsearthspacechem.1c00232
- Acoustic levitation with polarising optical microscopy (AL-POM): water uptake in a nanostructured atmospheric aerosol proxy A. Milsom et al. 10.1039/D3EA00083D
- Influence of particle viscosity on mass transfer and heterogeneous ozonolysis kinetics in aqueous–sucrose–maleic acid aerosol F. Marshall et al. 10.1039/C8CP01666F
- Ozone Loss on Painted Surfaces: Dependence on Relative Humidity, Aging, and Exposure to Reactive SVOCs J. Downey et al. 10.1021/acs.est.4c02208
- Kinetic modeling of formation and evaporation of secondary organic aerosol from NO<sub>3</sub> oxidation of pure and mixed monoterpenes T. Berkemeier et al. 10.5194/acp-20-15513-2020
Discussed (preprint)
Latest update: 20 Nov 2024
Short summary
Kinetic process models are efficient tools used to unravel the mechanisms governing chemical and physical transformation in multiphase atmospheric chemistry. However, determination of kinetic parameters such as reaction rate or diffusion coefficients from multiple data sets is often difficult or ambiguous. This study presents a novel optimization algorithm and framework to determine these parameters in an automated fashion and to gain information about parameter uncertainty and uniqueness.
Kinetic process models are efficient tools used to unravel the mechanisms governing chemical and...
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