Theoretical Investigations of the Interaction of Gaseous Pollutants Molecules with the Polyacrylonitrile Surface
This work presents theoretical studies of the interaction of molecules of several gaseous pollutants with polyacrylonitrile (PAN) surface in the presence of a water and/or oxygen molecule. For this purpose, a PAN cluster model has been proposed by the methods of quantum chemical calculations and mol...
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| Format: | Article |
| Language: | English |
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MDPI AG
2018-09-01
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| Series: | Chemosensors |
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| Online Access: | http://www.mdpi.com/2227-9040/6/3/39 |
| _version_ | 1818032070736216064 |
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| author | Victor Petrov Marta Avilova |
| author_facet | Victor Petrov Marta Avilova |
| author_sort | Victor Petrov |
| collection | DOAJ |
| description | This work presents theoretical studies of the interaction of molecules of several gaseous pollutants with polyacrylonitrile (PAN) surface in the presence of a water and/or oxygen molecule. For this purpose, a PAN cluster model has been proposed by the methods of quantum chemical calculations and molecular modeling. The energy-favorable positions, in which the gas molecules are located relative to the surface of the PAN cluster, are determined and the thermodynamic and the following geometric parameters of the systems are calculated: “PAN cluster − oxygen molecule”, “PAN cluster − oxygen molecule − gas molecule”, “PAN cluster − water molecule − molecule of oxygen”, and “PAN cluster − a molecule of water − an oxygen molecule − a gas molecule”. It is concluded that PAN in atmospheric air in the presence of oxygen molecules is sensitive to carbon oxide (IV), sulfur (IV) oxide, chlorine, hydrogen sulfide and carbon oxide (II). In an anoxic environment, PAN films will show selective sensitivity to chlorine. The presence of water molecules in the investigated air should not affect the gas sensitivity of PAN films. |
| first_indexed | 2024-12-10T06:01:32Z |
| format | Article |
| id | doaj.art-485f1703522043af84d666697338b59b |
| institution | Directory Open Access Journal |
| issn | 2227-9040 |
| language | English |
| last_indexed | 2024-12-10T06:01:32Z |
| publishDate | 2018-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Chemosensors |
| spelling | doaj.art-485f1703522043af84d666697338b59b2022-12-22T01:59:47ZengMDPI AGChemosensors2227-90402018-09-01633910.3390/chemosensors6030039chemosensors6030039Theoretical Investigations of the Interaction of Gaseous Pollutants Molecules with the Polyacrylonitrile SurfaceVictor Petrov0Marta Avilova1Southern Federal University, Institute of Nanotechnologies, Electronics and Equipment Engineering, Research and Education and Centre “Microsystem Technics and Multisensor Monitoring Systems”, 2, Chekhov St., Taganrog 347922, RussiaSouthern Federal University, Institute of Nanotechnologies, Electronics and Equipment Engineering, Research and Education and Centre “Microsystem Technics and Multisensor Monitoring Systems”, 2, Chekhov St., Taganrog 347922, RussiaThis work presents theoretical studies of the interaction of molecules of several gaseous pollutants with polyacrylonitrile (PAN) surface in the presence of a water and/or oxygen molecule. For this purpose, a PAN cluster model has been proposed by the methods of quantum chemical calculations and molecular modeling. The energy-favorable positions, in which the gas molecules are located relative to the surface of the PAN cluster, are determined and the thermodynamic and the following geometric parameters of the systems are calculated: “PAN cluster − oxygen molecule”, “PAN cluster − oxygen molecule − gas molecule”, “PAN cluster − water molecule − molecule of oxygen”, and “PAN cluster − a molecule of water − an oxygen molecule − a gas molecule”. It is concluded that PAN in atmospheric air in the presence of oxygen molecules is sensitive to carbon oxide (IV), sulfur (IV) oxide, chlorine, hydrogen sulfide and carbon oxide (II). In an anoxic environment, PAN films will show selective sensitivity to chlorine. The presence of water molecules in the investigated air should not affect the gas sensitivity of PAN films.http://www.mdpi.com/2227-9040/6/3/39polyacrylonitrilesteric energyadsorption of gasesmolecular modelingthe effect of a molecule of water (oxygen) |
| spellingShingle | Victor Petrov Marta Avilova Theoretical Investigations of the Interaction of Gaseous Pollutants Molecules with the Polyacrylonitrile Surface Chemosensors polyacrylonitrile steric energy adsorption of gases molecular modeling the effect of a molecule of water (oxygen) |
| title | Theoretical Investigations of the Interaction of Gaseous Pollutants Molecules with the Polyacrylonitrile Surface |
| title_full | Theoretical Investigations of the Interaction of Gaseous Pollutants Molecules with the Polyacrylonitrile Surface |
| title_fullStr | Theoretical Investigations of the Interaction of Gaseous Pollutants Molecules with the Polyacrylonitrile Surface |
| title_full_unstemmed | Theoretical Investigations of the Interaction of Gaseous Pollutants Molecules with the Polyacrylonitrile Surface |
| title_short | Theoretical Investigations of the Interaction of Gaseous Pollutants Molecules with the Polyacrylonitrile Surface |
| title_sort | theoretical investigations of the interaction of gaseous pollutants molecules with the polyacrylonitrile surface |
| topic | polyacrylonitrile steric energy adsorption of gases molecular modeling the effect of a molecule of water (oxygen) |
| url | http://www.mdpi.com/2227-9040/6/3/39 |
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