Mechanistic Model and Optimization of the Diclofenac Degradation Kinetic for Ozonation Processes Intensification
This work focused on estimating the rate constants for three ozone-based processes applied in the degradation of diclofenac. The ozonation (Oz) and its intensification with catalysis (COz) and photocatalysis (PCOz) were studied. Three mathematical models were evaluated with a genetic algorithm (GA)...
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MDPI AG
2021-06-01
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| Series: | Water |
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| Online Access: | https://www.mdpi.com/2073-4441/13/12/1670 |
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| author | Bryan Acosta-Angulo Jose Lara-Ramos Jennyfer Diaz-Angulo Miguel Angel Mueses Fiderman Machuca-Martínez |
| author_facet | Bryan Acosta-Angulo Jose Lara-Ramos Jennyfer Diaz-Angulo Miguel Angel Mueses Fiderman Machuca-Martínez |
| author_sort | Bryan Acosta-Angulo |
| collection | DOAJ |
| description | This work focused on estimating the rate constants for three ozone-based processes applied in the degradation of diclofenac. The ozonation (Oz) and its intensification with catalysis (COz) and photocatalysis (PCOz) were studied. Three mathematical models were evaluated with a genetic algorithm (GA) to find the optimal values for the kinetics constants. The Theil inequality coefficient (TIC) worked as a criterion to assess the models’ deviation. The diclofenac consumption followed a slow kinetic regime according to the Hatta number (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>H</mi><mi>a</mi><mo><</mo><mn>0.3</mn></mrow></semantics></math></inline-formula>). However, it strongly contrasted with earlier studies. The obtained values for the volumetric rate of photon absorption (VRPA) corresponding to the PCOz process (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>1.75</mn><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mo>−</mo><mn>6</mn></mrow></msup></mrow></semantics></math></inline-formula> & <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>6.54</mn><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mo>−</mo><mn>7</mn></mrow></msup><mo> </mo><mi mathvariant="normal">E</mi><mi mathvariant="normal">i</mi><mi mathvariant="normal">n</mi><mi mathvariant="normal">s</mi><mi mathvariant="normal">t</mi><mi mathvariant="normal">e</mi><mi mathvariant="normal">i</mi><mi mathvariant="normal">n</mi><mo> </mo><msup><mi mathvariant="normal">L</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup><mo> </mo><mi mathvariant="normal">m</mi><mi mathvariant="normal">i</mi><msup><mi mathvariant="normal">n</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></semantics></math></inline-formula>) were significantly distant from the maximum (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>2.59</mn><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mo>−</mo><mn>5</mn></mrow></msup><mo> </mo><mi mathvariant="normal">E</mi><mi mathvariant="normal">i</mi><mi mathvariant="normal">n</mi><mi mathvariant="normal">s</mi><mi mathvariant="normal">t</mi><mi mathvariant="normal">e</mi><mi mathvariant="normal">i</mi><mi mathvariant="normal">n</mi><mo> </mo><msup><mi mathvariant="normal">L</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup><mo> </mo><mi mathvariant="normal">m</mi><mi mathvariant="normal">i</mi><msup><mi mathvariant="normal">n</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></semantics></math></inline-formula>). The computed profiles of chemical species proved that no significant amount of hydroxyl radicals was produced in the Oz, whereas the PCOz achieved the highest production rate. According to this, titanium dioxide significantly contributed to ozone decomposition, especially at low ozone doses. Although the models’ prediction described a good agreement with the experimental data (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi mathvariant="normal">T</mi><mi mathvariant="normal">I</mi><mi mathvariant="normal">C</mi><mo><</mo><mn>0.3</mn></mrow></semantics></math></inline-formula>), the optimization algorithm was likely to have masked the rate constants as they had highly deviated from already reported values. |
| first_indexed | 2024-03-10T10:22:11Z |
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| institution | Directory Open Access Journal |
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| last_indexed | 2024-03-10T10:22:11Z |
| publishDate | 2021-06-01 |
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| spelling | doaj.art-1d8b638a950b47b1a5f280a4020b591f2023-11-22T00:16:05ZengMDPI AGWater2073-44412021-06-011312167010.3390/w13121670Mechanistic Model and Optimization of the Diclofenac Degradation Kinetic for Ozonation Processes IntensificationBryan Acosta-Angulo0Jose Lara-Ramos1Jennyfer Diaz-Angulo2Miguel Angel Mueses3Fiderman Machuca-Martínez4Modeling & Application of Advanced Oxidation Processes, Photocatalysis & Solar Photoreactors Engineering, Chemical Engineering Program, Universidad de Cartagena, Cartagena, 1382-Postal 195, ColombiaGAOX, CENM, Escuela de Ingeniería Química, Universidad del Valle, Cali 760032, ColombiaResearch Group in Development of Materials and Products GIDENMP, CDT, ASTIN SENA, Tecnoparque 76003, ColombiaModeling & Application of Advanced Oxidation Processes, Photocatalysis & Solar Photoreactors Engineering, Chemical Engineering Program, Universidad de Cartagena, Cartagena, 1382-Postal 195, ColombiaGAOX, CENM, Escuela de Ingeniería Química, Universidad del Valle, Cali 760032, ColombiaThis work focused on estimating the rate constants for three ozone-based processes applied in the degradation of diclofenac. The ozonation (Oz) and its intensification with catalysis (COz) and photocatalysis (PCOz) were studied. Three mathematical models were evaluated with a genetic algorithm (GA) to find the optimal values for the kinetics constants. The Theil inequality coefficient (TIC) worked as a criterion to assess the models’ deviation. The diclofenac consumption followed a slow kinetic regime according to the Hatta number (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>H</mi><mi>a</mi><mo><</mo><mn>0.3</mn></mrow></semantics></math></inline-formula>). However, it strongly contrasted with earlier studies. The obtained values for the volumetric rate of photon absorption (VRPA) corresponding to the PCOz process (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>1.75</mn><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mo>−</mo><mn>6</mn></mrow></msup></mrow></semantics></math></inline-formula> & <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>6.54</mn><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mo>−</mo><mn>7</mn></mrow></msup><mo> </mo><mi mathvariant="normal">E</mi><mi mathvariant="normal">i</mi><mi mathvariant="normal">n</mi><mi mathvariant="normal">s</mi><mi mathvariant="normal">t</mi><mi mathvariant="normal">e</mi><mi mathvariant="normal">i</mi><mi mathvariant="normal">n</mi><mo> </mo><msup><mi mathvariant="normal">L</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup><mo> </mo><mi mathvariant="normal">m</mi><mi mathvariant="normal">i</mi><msup><mi mathvariant="normal">n</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></semantics></math></inline-formula>) were significantly distant from the maximum (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>2.59</mn><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mo>−</mo><mn>5</mn></mrow></msup><mo> </mo><mi mathvariant="normal">E</mi><mi mathvariant="normal">i</mi><mi mathvariant="normal">n</mi><mi mathvariant="normal">s</mi><mi mathvariant="normal">t</mi><mi mathvariant="normal">e</mi><mi mathvariant="normal">i</mi><mi mathvariant="normal">n</mi><mo> </mo><msup><mi mathvariant="normal">L</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup><mo> </mo><mi mathvariant="normal">m</mi><mi mathvariant="normal">i</mi><msup><mi mathvariant="normal">n</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></semantics></math></inline-formula>). The computed profiles of chemical species proved that no significant amount of hydroxyl radicals was produced in the Oz, whereas the PCOz achieved the highest production rate. According to this, titanium dioxide significantly contributed to ozone decomposition, especially at low ozone doses. Although the models’ prediction described a good agreement with the experimental data (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi mathvariant="normal">T</mi><mi mathvariant="normal">I</mi><mi mathvariant="normal">C</mi><mo><</mo><mn>0.3</mn></mrow></semantics></math></inline-formula>), the optimization algorithm was likely to have masked the rate constants as they had highly deviated from already reported values.https://www.mdpi.com/2073-4441/13/12/1670modelingkinetic studyozonationgenetic algorithmintensification |
| spellingShingle | Bryan Acosta-Angulo Jose Lara-Ramos Jennyfer Diaz-Angulo Miguel Angel Mueses Fiderman Machuca-Martínez Mechanistic Model and Optimization of the Diclofenac Degradation Kinetic for Ozonation Processes Intensification Water modeling kinetic study ozonation genetic algorithm intensification |
| title | Mechanistic Model and Optimization of the Diclofenac Degradation Kinetic for Ozonation Processes Intensification |
| title_full | Mechanistic Model and Optimization of the Diclofenac Degradation Kinetic for Ozonation Processes Intensification |
| title_fullStr | Mechanistic Model and Optimization of the Diclofenac Degradation Kinetic for Ozonation Processes Intensification |
| title_full_unstemmed | Mechanistic Model and Optimization of the Diclofenac Degradation Kinetic for Ozonation Processes Intensification |
| title_short | Mechanistic Model and Optimization of the Diclofenac Degradation Kinetic for Ozonation Processes Intensification |
| title_sort | mechanistic model and optimization of the diclofenac degradation kinetic for ozonation processes intensification |
| topic | modeling kinetic study ozonation genetic algorithm intensification |
| url | https://www.mdpi.com/2073-4441/13/12/1670 |
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