Cargando…
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...
Autores principales: | , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Elsevier
2022
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8841831/ https://www.ncbi.nlm.nih.gov/pubmed/35149378 http://dx.doi.org/10.1016/j.ultsonch.2022.105925 |
_version_ | 1784650926371373056 |
---|---|
author | Kalmár, Csanád Turányi, Tamás Zsély, István Gy. Papp, Máté Hegedűs, Ferenc |
author_facet | Kalmár, Csanád Turányi, Tamás Zsély, István Gy. Papp, Máté Hegedűs, Ferenc |
author_sort | Kalmár, Csanád |
collection | PubMed |
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. |
format | Online Article Text |
id | pubmed-8841831 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Elsevier |
record_format | MEDLINE/PubMed |
spelling | pubmed-88418312022-02-22 The importance of chemical mechanisms in sonochemical modelling Kalmár, Csanád Turányi, Tamás Zsély, István Gy. Papp, Máté Hegedűs, Ferenc Ultrason Sonochem Short Communication 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. Elsevier 2022-01-22 /pmc/articles/PMC8841831/ /pubmed/35149378 http://dx.doi.org/10.1016/j.ultsonch.2022.105925 Text en © 2022 The Author(s) https://creativecommons.org/licenses/by-nc-nd/4.0/This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). |
spellingShingle | Short Communication Kalmár, Csanád Turányi, Tamás Zsély, István Gy. Papp, Máté Hegedűs, Ferenc The importance of chemical mechanisms in sonochemical modelling |
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 | Short Communication |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8841831/ https://www.ncbi.nlm.nih.gov/pubmed/35149378 http://dx.doi.org/10.1016/j.ultsonch.2022.105925 |
work_keys_str_mv | AT kalmarcsanad theimportanceofchemicalmechanismsinsonochemicalmodelling AT turanyitamas theimportanceofchemicalmechanismsinsonochemicalmodelling AT zselyistvangy theimportanceofchemicalmechanismsinsonochemicalmodelling AT pappmate theimportanceofchemicalmechanismsinsonochemicalmodelling AT hegedusferenc theimportanceofchemicalmechanismsinsonochemicalmodelling AT kalmarcsanad importanceofchemicalmechanismsinsonochemicalmodelling AT turanyitamas importanceofchemicalmechanismsinsonochemicalmodelling AT zselyistvangy importanceofchemicalmechanismsinsonochemicalmodelling AT pappmate importanceofchemicalmechanismsinsonochemicalmodelling AT hegedusferenc importanceofchemicalmechanismsinsonochemicalmodelling |