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Alternativer Identifier:
(KITopen-DOI) 10.5445/IR/1000150817
Ersteller/in:
Kant, Paul
https://orcid.org/0000-0002-1512-3041
[Institut für Mikroverfahrenstechnik]
Beitragende:
-
Titel:
phoRex & QY photoreactor - Monte Carlo ray tracing in MATLAB® & quantum yield measurements
Weitere Titel:
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Beschreibung:
(Abstract) Sonnengestützte Fotosynthesen stellen einen Weg dar die Herausforderungen zu meistern, die aus der Notwendigkeit fossile Energieträger in der Weltwirtschaft zu ersetzen resultieren. Die Fortschritte im Bereich solarer Fotosynthesen hängen dabei stark von neuen Prozessdesigns ab. Deren Entwicklung setzt verlässliche Methoden zur Bestimmung von Quantenausbeuten und Fotoreaktionskinetiken und die Fähigkeit Strahlungstransport in Fotoreaktoren akkurat abbilden zu können voraus. Das Gebiet der Fotoreaktionstechnik ist jedoch ein wenig entwickeltes Feld, in dem es an verlässlichen und offen zugänglichen Methoden für Strahlungstransportsimulationen und standardisierten Fotoreaktoren für die Bestimmung von Quantenausbeuten und Fotoreaktionskinetiken fehlt. Mit dem vorliegenden Datensatz wird sowohl ein Satz von CAD Dateien zur Herstellung (via 3D Druck) eines Fotoreaktors für die akkurate Bestimmung von Quantenausbeuten und Fotoreaktionskinetiken als auch eine umfassende, MATLAB®-basierte Toolbox für Strahlungstransportsimulationen bereitgestellt. Der vorgeschlagene Fotoreaktor weist eine isophotonische Reaktionszone auf, was bedeutet, dass die Reaktionszone nur kleine Gradienten in der lokalen volumetrischen Photonenabsorptionsrate aufweist. Die Toolbox erlaubt die Berechnung von Strahlungstransporteffizienzen im isophotonischen Fotoreaktor und stellt damit die Basis für eine sinnvolle Datenauswertung in Experimenten mit dem vorgeschlagenen Fotoreaktor dar. Über diesen konkreten Anwendungsfall der Toolbox hinaus, kann die Toolbox auch für andere Anwendungen im Bereich Strahlungstransportsimulationen eingesetzt werden. Diese reichen von der Auswertung von Versuchen zur Bestimmung von optischen Transporteigenschaften über die Auslegung von Lichtquellen hin zur Optimierung von Fotoreaktoren. Der bereitgestellte Datensatz kann damit nicht nur die Arbeit von Materialwissenschaftler*innen im Bereich der Entwicklung von Fotokatalysatoren mit hohen Quantenausbeuten unterstützen, sondern kann auch im Rahmen der Arbeit von Chemieingenieur*innen eingesetzt werden, die die Entwicklung von effizienten Fotoreaktoren und Lichtquellen für spezifische Fotokatalysatoren oder Anwendungsfälle vorantreiben.
(Abstract) Solar driven photocatalysis represents one way to address challenges arising from the need to substitute fossil energy carriers in the world’s economy. The developments in the field of photocatalysis heavily depend on new process designs whose development require methods for the determination of quantum yields and photoreaction kinetics as well as the ability to map radiation transport in complex photoreactors. However, the field of photoreaction engineering is an underdeveloped field lacking reliable and open access tools for radiation transport simulations and standardized photoreactors for quantum yield and photoreaction kinetic measurements. With this data set both a set of CAD files for the facile fabrication of an isophotonic photoreactor for the determination of quantum yields in gas, liquid, and multi-phase photoreactions via additive manufacturing as well as a comprehensive MATLAB®-based toolbox for radiation transport simulations in photoreactors are given. The proposed photoreactor is designed in a way that its reaction volume is isophotonic, which means that the reaction volume shows low gradients in the local volumetric rate of photon absorption. The toolbox allows the determination of radiation transport efficiencies within the isophotonic photoreactor and therewith provides the basis for meaningful data evaluation of experiments conducted with the isophotonic photoreactor. Beyond this concrete use case of the provided toolbox, the toolbox can also be employed for radiation transport simulations in many other use cases. Those range from the evaluation of experiments aiming for the determination of optical properties over light source design to the optimization of photoreactors. The data set therewith not only can support the further development of high quantum yield materials by material scientists in the field of photocatalysis but also can be used by chemical engineers working on new, high efficiency photo reactors or sophisticated light sources especially designed for specific photocatalysts and/or use cases.
(Technical Remarks) The data set comprises (a) all CAD files that are needed to print an isophotonic photoreactor for the precise determination of quantum yields in gas, liquid, and multi-phase photoreactions and (b) a MATLAB® toolbox named phoRex that allows the determination of spectral radiation transport efficiencies (= transport efficiencies from the light source of the isophotonic photoreactor into the reaction volume) as well as other radiation transport related performance metrices via a Monte Carlo ray tracing approach. For details on the reactor design and the simulation environment please refer to the corresponding publication (DOI: 10.1016/j.cej.2022.139204). The toolbox requires a working MATLAB® installation (2018 or later) including the MATLAB parallel computing toolbox. Installation of the toolbox is in accordance with the standard MATLAB® procedure for the installation of new toolboxes. After installation, phoRex provides an environment for Monte Carlo ray tracing simulations mapping radiation transport in 3D in channel-like geometries, for instance photoreactors. For the simulation of the isophotonic photoreactor a comprehensive live script example is given with the file example.mlx comprised in the toolbox. The example guides through the usage of the provided code in the context of quantum yield determination using the proposed isophotonic photoreactor. Further, the comprised pre-processing script preProcessQY.m lines out how simulations are set up in the provided Monte Carlo ray tracing environment. This code example can be employed to understand how to set up own simulation cases for other use cases than the simulation of the isophotonic photoreactor proposed for the accurate determination of quantum yields. For detailed information on the code structure of the Monte Carlo ray tracing approach itself, the author refers to the extensively commented source code given with the class definitions of the toolbox.
(Abstract) Solar driven photocatalysis represents one way to address challenges arising from the need to substitute fossil energy carriers in the world’s economy. The developments in the field of photocatalysis heavily depend on new process designs whose development require methods for the determination of quantum yields and photoreaction kinetics as well as the ability to map radiation transport in complex photoreactors. However, the field of photoreaction engineering is an underdeveloped field lacking reliable and open access tools for radiation transport simulations and standardized photoreactors for quantum yield and photoreaction kinetic measurements. With this data set both a set of CAD files for the facile fabrication of an isophotonic photoreactor for the determination of quantum yields in gas, liquid, and multi-phase photoreactions via additive manufacturing as well as a comprehensive MATLAB®-based toolbox for radiation transport simulations in photoreactors are given. The proposed photoreactor is designed in a way that its reaction volume is isophotonic, which means that the reaction volume shows low gradients in the local volumetric rate of photon absorption. The toolbox allows the determination of radiation transport efficiencies within the isophotonic photoreactor and therewith provides the basis for meaningful data evaluation of experiments conducted with the isophotonic photoreactor. Beyond this concrete use case of the provided toolbox, the toolbox can also be employed for radiation transport simulations in many other use cases. Those range from the evaluation of experiments aiming for the determination of optical properties over light source design to the optimization of photoreactors. The data set therewith not only can support the further development of high quantum yield materials by material scientists in the field of photocatalysis but also can be used by chemical engineers working on new, high efficiency photo reactors or sophisticated light sources especially designed for specific photocatalysts and/or use cases.
(Technical Remarks) The data set comprises (a) all CAD files that are needed to print an isophotonic photoreactor for the precise determination of quantum yields in gas, liquid, and multi-phase photoreactions and (b) a MATLAB® toolbox named phoRex that allows the determination of spectral radiation transport efficiencies (= transport efficiencies from the light source of the isophotonic photoreactor into the reaction volume) as well as other radiation transport related performance metrices via a Monte Carlo ray tracing approach. For details on the reactor design and the simulation environment please refer to the corresponding publication (DOI: 10.1016/j.cej.2022.139204). The toolbox requires a working MATLAB® installation (2018 or later) including the MATLAB parallel computing toolbox. Installation of the toolbox is in accordance with the standard MATLAB® procedure for the installation of new toolboxes. After installation, phoRex provides an environment for Monte Carlo ray tracing simulations mapping radiation transport in 3D in channel-like geometries, for instance photoreactors. For the simulation of the isophotonic photoreactor a comprehensive live script example is given with the file example.mlx comprised in the toolbox. The example guides through the usage of the provided code in the context of quantum yield determination using the proposed isophotonic photoreactor. Further, the comprised pre-processing script preProcessQY.m lines out how simulations are set up in the provided Monte Carlo ray tracing environment. This code example can be employed to understand how to set up own simulation cases for other use cases than the simulation of the isophotonic photoreactor proposed for the accurate determination of quantum yields. For detailed information on the code structure of the Monte Carlo ray tracing approach itself, the author refers to the extensively commented source code given with the class definitions of the toolbox.
Schlagworte:
Monte Carlo ray tracing
radiation transport simulation
quantum yield determination
photoreaction kinetic measurement
radiation transport simulation
quantum yield determination
photoreaction kinetic measurement
Sprache:
-
Herausgeber/in:
Erstellungsjahr:
Fachgebiet:
Engineering
Objekttyp:
Dataset
Datenquelle:
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Verwendete Software:
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Datenverarbeitung:
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Erscheinungsjahr:
Rechteinhaber/in:
Kant, Paul
https://orcid.org/0000-0002-1512-3041
Förderung:
-
Status:
Publiziert
Eingestellt von:
kitopen
Erstellt am:
Archivierungsdatum:
2023-06-22
Archivgröße:
3,1 MB
Archiversteller:
kitopen
Archiv-Prüfsumme:
e7fe282046df16cd284924a9e408aa61
(MD5)
DOI: 10.35097/1439
Publikationsdatum:
2023-06-22
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Kant, Paul
(2023): phoRex & QY photoreactor - Monte Carlo ray tracing in MATLAB® & quantum yield measurements.
Karlsruhe Institute of Technology.
DOI: 10.35097/1439