Modeling the Liquid-Phase Adsorption of Cephalexin onto Coated Iron Nanoparticles Using Response Surface and Molecular Modeling
In order to assess the interactions between process factors, the experiments involving the liquid-phase adsorption of cephalexin (CEX) onto silicon-coated iron nanoparticles (Fe3O4@SIO2) were designed using the Box-Behnken Design-Response surface methodology (BBD-RSM). Optimal circumstances were use...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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SAGE Publications
2022-01-01
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| Series: | Adsorption Science & Technology |
| Online Access: | http://dx.doi.org/10.1155/2022/7619063 |
| _version_ | 1797283146368024576 |
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| author | Shabnam Ahmadi Soumya Ghosh Alhadji Malloum Charné Bornman Christian Osagie Leili Mohammadi Chinenye Adaobi Igwegbe |
| author_facet | Shabnam Ahmadi Soumya Ghosh Alhadji Malloum Charné Bornman Christian Osagie Leili Mohammadi Chinenye Adaobi Igwegbe |
| author_sort | Shabnam Ahmadi |
| collection | DOAJ |
| description | In order to assess the interactions between process factors, the experiments involving the liquid-phase adsorption of cephalexin (CEX) onto silicon-coated iron nanoparticles (Fe3O4@SIO2) were designed using the Box-Behnken Design-Response surface methodology (BBD-RSM). Optimal circumstances were used to investigate the synergistic influence on the process’s efficiency. In addition, the data was used to test and fit an artificial neural network (ANN) model. Molecular-level DFT calculations on the CEX molecule were carried out. The PW6B95D3/Def2-TZVP level of theory was used to build DFT-based descriptors for the CEX molecule. At 25°C, pH 5.83, 37.67 min, a dosage of 0.8 g Fe3O4@SIO2 and 118.01 mg/L CEX, the removal efficiency achieved a maximum of 99.01 percent. For example, we found that OH --- O, NH --- O, CH --- O hydrogen bonds, NH --- π, OH --- π, CH --- π interactions as well as dipole-dipole interactions between CEX and the nanoparticles could all be used to connect the CEX and the nanoparticles. There is a strong correlation between the output and target values acquired by BBD-RSM and ANN fits. Fe3O4@SIO2 proved to be an excellent tool for eliminating CEX. |
| first_indexed | 2024-03-07T17:25:52Z |
| format | Article |
| id | doaj.art-16c7ed61106647e382459a882032b1c5 |
| institution | Directory Open Access Journal |
| issn | 2048-4038 |
| language | English |
| last_indexed | 2024-03-07T17:25:52Z |
| publishDate | 2022-01-01 |
| publisher | SAGE Publications |
| record_format | Article |
| series | Adsorption Science & Technology |
| spelling | doaj.art-16c7ed61106647e382459a882032b1c52024-03-02T18:59:36ZengSAGE PublicationsAdsorption Science & Technology2048-40382022-01-01202210.1155/2022/7619063Modeling the Liquid-Phase Adsorption of Cephalexin onto Coated Iron Nanoparticles Using Response Surface and Molecular ModelingShabnam Ahmadi0Soumya Ghosh1Alhadji Malloum2Charné Bornman3Christian Osagie4Leili Mohammadi5Chinenye Adaobi Igwegbe6Department of Environmental Health EngineeringDepartment of GeneticsDepartment of PhysicsDepartment of GeneticsChair of Stochastics and its ApplicationsPhD of Environmental HealthDepartment of Chemical EngineeringIn order to assess the interactions between process factors, the experiments involving the liquid-phase adsorption of cephalexin (CEX) onto silicon-coated iron nanoparticles (Fe3O4@SIO2) were designed using the Box-Behnken Design-Response surface methodology (BBD-RSM). Optimal circumstances were used to investigate the synergistic influence on the process’s efficiency. In addition, the data was used to test and fit an artificial neural network (ANN) model. Molecular-level DFT calculations on the CEX molecule were carried out. The PW6B95D3/Def2-TZVP level of theory was used to build DFT-based descriptors for the CEX molecule. At 25°C, pH 5.83, 37.67 min, a dosage of 0.8 g Fe3O4@SIO2 and 118.01 mg/L CEX, the removal efficiency achieved a maximum of 99.01 percent. For example, we found that OH --- O, NH --- O, CH --- O hydrogen bonds, NH --- π, OH --- π, CH --- π interactions as well as dipole-dipole interactions between CEX and the nanoparticles could all be used to connect the CEX and the nanoparticles. There is a strong correlation between the output and target values acquired by BBD-RSM and ANN fits. Fe3O4@SIO2 proved to be an excellent tool for eliminating CEX.http://dx.doi.org/10.1155/2022/7619063 |
| spellingShingle | Shabnam Ahmadi Soumya Ghosh Alhadji Malloum Charné Bornman Christian Osagie Leili Mohammadi Chinenye Adaobi Igwegbe Modeling the Liquid-Phase Adsorption of Cephalexin onto Coated Iron Nanoparticles Using Response Surface and Molecular Modeling Adsorption Science & Technology |
| title | Modeling the Liquid-Phase Adsorption of Cephalexin onto Coated Iron Nanoparticles Using Response Surface and Molecular Modeling |
| title_full | Modeling the Liquid-Phase Adsorption of Cephalexin onto Coated Iron Nanoparticles Using Response Surface and Molecular Modeling |
| title_fullStr | Modeling the Liquid-Phase Adsorption of Cephalexin onto Coated Iron Nanoparticles Using Response Surface and Molecular Modeling |
| title_full_unstemmed | Modeling the Liquid-Phase Adsorption of Cephalexin onto Coated Iron Nanoparticles Using Response Surface and Molecular Modeling |
| title_short | Modeling the Liquid-Phase Adsorption of Cephalexin onto Coated Iron Nanoparticles Using Response Surface and Molecular Modeling |
| title_sort | modeling the liquid phase adsorption of cephalexin onto coated iron nanoparticles using response surface and molecular modeling |
| url | http://dx.doi.org/10.1155/2022/7619063 |
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