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

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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Bibliographic Details
Main Authors: Victor Petrov, Marta Avilova
Format: Article
Language:English
Published: MDPI AG 2018-09-01
Series:Chemosensors
Subjects:
polyacrylonitrile
steric energy
adsorption of gases
molecular modeling
the effect of a molecule of water (oxygen)
Online Access:http://www.mdpi.com/2227-9040/6/3/39

Internet

http://www.mdpi.com/2227-9040/6/3/39

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