The importance of chemical mechanisms in sonochemical modelling
A state-of-the-art chemical mechanism is introduced to properly describe chemical processes inside a harmonically excited spherical bubble placed in water and saturated with oxygen. The model uses up-to-date Arrhenius-constants, collision efficiency factors and takes into account the pressure-depend...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2022-02-01
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| Series: | Ultrasonics Sonochemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1350417722000189 |
| _version_ | 1828890877664165888 |
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| author | Csanád Kalmár Tamás Turányi István Gy. Zsély Máté Papp Ferenc Hegedűs |
| author_facet | Csanád Kalmár Tamás Turányi István Gy. Zsély Máté Papp Ferenc Hegedűs |
| author_sort | Csanád Kalmár |
| collection | DOAJ |
| description | A state-of-the-art chemical mechanism is introduced to properly describe chemical processes inside a harmonically excited spherical bubble placed in water and saturated with oxygen. The model uses up-to-date Arrhenius-constants, collision efficiency factors and takes into account the pressure-dependency of the reactions. Duplicated reactions are also applied, and the backward reactions rates are calculated via suitable thermodynamic equilibrium conditions. Our proposed reaction mechanism is compared to three other chemical models that are widely applied in sonochemistry and lack most of the aforementioned modelling issues. In the governing equations, only the reaction mechanisms are compared, all other parts of the models are identical. The chemical yields obtained by the different modelling techniques are taken at the maximum expansion of the bubble. A brief parameter study is made with different pressure amplitudes and driving frequencies at two equilibrium bubble sizes. The results show that due to the deficiencies of the former reaction mechanisms employed in the sonochemical literature, several orders of magnitude differences of the chemical yields can be observed. In addition, the trends along a control parameter can also have dissimilar characteristics that might lead to false optimal operating conditions. Consequently, an up-to-date and accurate chemical model is crucial to make qualitatively and quantitatively correct conclusions in sonochemistry. |
| first_indexed | 2024-12-13T13:06:49Z |
| format | Article |
| id | doaj.art-f339a3ecc6f44a2c901de4ff76472fb7 |
| institution | Directory Open Access Journal |
| issn | 1350-4177 |
| language | English |
| last_indexed | 2024-12-13T13:06:49Z |
| publishDate | 2022-02-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Ultrasonics Sonochemistry |
| spelling | doaj.art-f339a3ecc6f44a2c901de4ff76472fb72022-12-21T23:44:48ZengElsevierUltrasonics Sonochemistry1350-41772022-02-0183105925The importance of chemical mechanisms in sonochemical modellingCsanád Kalmár0Tamás Turányi1István Gy. Zsély2Máté Papp3Ferenc Hegedűs4Department of Hydrodynamic Systems, Faculty of Mechanical Engineering, Budapest University of Technology and Economics, Műegyetem rkp. 3., H-1111 Budapest, Hungary; Corresponding author.Chemical Kinetics Laboratory, Institute of Chemistry, ELTE Eötvös Loránd University, Budapest, HungaryChemical Kinetics Laboratory, Institute of Chemistry, ELTE Eötvös Loránd University, Budapest, HungaryChemical Kinetics Laboratory, Institute of Chemistry, ELTE Eötvös Loránd University, Budapest, HungaryDepartment of Hydrodynamic Systems, Faculty of Mechanical Engineering, Budapest University of Technology and Economics, Műegyetem rkp. 3., H-1111 Budapest, HungaryA state-of-the-art chemical mechanism is introduced to properly describe chemical processes inside a harmonically excited spherical bubble placed in water and saturated with oxygen. The model uses up-to-date Arrhenius-constants, collision efficiency factors and takes into account the pressure-dependency of the reactions. Duplicated reactions are also applied, and the backward reactions rates are calculated via suitable thermodynamic equilibrium conditions. Our proposed reaction mechanism is compared to three other chemical models that are widely applied in sonochemistry and lack most of the aforementioned modelling issues. In the governing equations, only the reaction mechanisms are compared, all other parts of the models are identical. The chemical yields obtained by the different modelling techniques are taken at the maximum expansion of the bubble. A brief parameter study is made with different pressure amplitudes and driving frequencies at two equilibrium bubble sizes. The results show that due to the deficiencies of the former reaction mechanisms employed in the sonochemical literature, several orders of magnitude differences of the chemical yields can be observed. In addition, the trends along a control parameter can also have dissimilar characteristics that might lead to false optimal operating conditions. Consequently, an up-to-date and accurate chemical model is crucial to make qualitatively and quantitatively correct conclusions in sonochemistry.http://www.sciencedirect.com/science/article/pii/S1350417722000189Bubble dynamicsSonochemistryChemical modelingChemical reactionsReaction mechanisms |
| spellingShingle | Csanád Kalmár Tamás Turányi István Gy. Zsély Máté Papp Ferenc Hegedűs The importance of chemical mechanisms in sonochemical modelling Ultrasonics Sonochemistry Bubble dynamics Sonochemistry Chemical modeling Chemical reactions Reaction mechanisms |
| title | The importance of chemical mechanisms in sonochemical modelling |
| title_full | The importance of chemical mechanisms in sonochemical modelling |
| title_fullStr | The importance of chemical mechanisms in sonochemical modelling |
| title_full_unstemmed | The importance of chemical mechanisms in sonochemical modelling |
| title_short | The importance of chemical mechanisms in sonochemical modelling |
| title_sort | importance of chemical mechanisms in sonochemical modelling |
| topic | Bubble dynamics Sonochemistry Chemical modeling Chemical reactions Reaction mechanisms |
| url | http://www.sciencedirect.com/science/article/pii/S1350417722000189 |
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