Molecular Modeling and Quantum Chemical Calculations of Interaction of Gas Pollutants with Polyacrylonitrile

Molecular Modeling and Quantum Chemical Calculations of Interaction of Gas Pollutants with... The possibility of adsorption of pollutant gas molecules on the surface of polyacrylonitrile subjected to thermal treatment at 300–600°С was studied theoretically. The theoretical modeling was performed by quantum chemical calculations and molecular modeling. The results of modeling showed that annealed polyacrylonitrile exhibits gas sensitivity in reactions with chlorine and nitrogen dioxide. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Russian Journal of Physical Chemistry B Springer Journals

Molecular Modeling and Quantum Chemical Calculations of Interaction of Gas Pollutants with Polyacrylonitrile

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Publisher
Pleiades Publishing
Copyright
Copyright © 2018 by Pleiades Publishing, Ltd.
Subject
Chemistry; Physical Chemistry
ISSN
1990-7931
eISSN
1990-7923
D.O.I.
10.1134/S199079311802015X
Publisher site
See Article on Publisher Site

Abstract

The possibility of adsorption of pollutant gas molecules on the surface of polyacrylonitrile subjected to thermal treatment at 300–600°С was studied theoretically. The theoretical modeling was performed by quantum chemical calculations and molecular modeling. The results of modeling showed that annealed polyacrylonitrile exhibits gas sensitivity in reactions with chlorine and nitrogen dioxide.

Journal

Russian Journal of Physical Chemistry BSpringer Journals

Published: May 29, 2018

References

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