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Chemosensors 2018, 6(3), 39; https://doi.org/10.3390/chemosensors6030039

Theoretical Investigations of the Interaction of Gaseous Pollutants Molecules with the Polyacrylonitrile Surface

Southern 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, Russia
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Received: 19 July 2018 / Revised: 10 September 2018 / Accepted: 11 September 2018 / Published: 13 September 2018
(This article belongs to the Special Issue Polymers Based Chemical Sensors)
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Abstract

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. View Full-Text
Keywords: polyacrylonitrile; steric energy; adsorption of gases; molecular modeling; the effect of a molecule of water (oxygen) polyacrylonitrile; steric energy; adsorption of gases; molecular modeling; the effect of a molecule of water (oxygen)
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Petrov, V.; Avilova, M. Theoretical Investigations of the Interaction of Gaseous Pollutants Molecules with the Polyacrylonitrile Surface. Chemosensors 2018, 6, 39.

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