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Article title INVESTIGATION OF THE INTERACTION OF GAS MOLECULES WITH THE SURFACE OF POLYACRYLONITRILE IN THE PRESENCE OF WATER MOLECULES
Authors V. V. Petrov, M. M. Avilova
Section SECTION I. ELECTRONICS AND NANOTECHNOLOGY
Month, Year 02, 2018 @en
Index UDC 539.217.5:546.28: 544.169
DOI 10.23683/2311-3103-2018-2-47-54
Abstract Thin films of polyacrylonitrile (PAN), which have been heat treated by infrared annealing at a temperature of 300-600 ° C, exhibit gas sensitive properties to a number of gases - pollutants. Theoretical studies of the possibility of adsorption of inorganic gases onto the surface of a cluster of heat-treated polyacrylonitrile have been carried out. To assess the possibility of adsorption of gas molecules to the surface of polyacrylonitrile, quantum chemical calculations and molecular modeling using the HyperChem, GAUSSIAN07 and Chemoffice 2010 programs were carried out. The possibility of adsorption of gas molecules was investigated in the presence of a water molecule, that is, in conditions close to real. In order to simulate the "PAN cluster - water molecule - gas molecule" system, the configuration of a PAN cluster consisting of parallel PAN pentamers is calculated. Molecular modeling methods determine the location of the water molecule and the gas molecule over the PAN cluster and calculate the binding energies of the molecules with the PAN cluster. Calculations of the thermodynamic parameters of the PAN cluster and the steric energy of the system were carried out during the adsorption of water molecules and molecules of some gases (nitrogen dioxide , methane, ammonia, sulfur oxide (II), hydrogen sulphide, ozone, carbon monoxide, carbon monoxide (II), chlorine). The molecular modeling and quantum chemical calculations show that the water molecule has a high binding energy to the surface of the cluster of polyacrylonitrile due to its high dipole moment. In the presence of water molecules, polyacrylonitrile films can have a maximum gas sensitivity to molecules of carbon monoxide, as well as chlorine and carbon dioxide. The analysis of the obtained results showed the absence of gas sensitivity of polyacrylonitrile to ozone.

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Keywords PAN; quantum chemical calculations; molecular modeling; optimization energy; steric energy; adsorption of gases; influence of moist environment.
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