Chemical Safety Science, 2017, Volume 1, No 2, p. 108 — 116

 

Monitoring soil, air, and water status

UDC 539.217.5:546.28: 544.169                                                      Download PDF (Rus)

DOI: 10.25514/CHS.2017.2.10985

 

STUDY OF INTERACTION OF INORGANIC GASES WITH THE SURFACE OF COBALT-CONTAINING POLYACRYLONITRILE IN THE PRESENCE OF WATER MOLECULES

 M. M. Avilova and V. V. Petrov*

Southern Federal University, Institute of Nanotechnologies, Electronics, and Equipment Engineering, Taganrog, Russia

Received October 2, 2017

Published December 25, 2017

Abstract – Molecular modeling studies and quantum chemical calculations were applied for examining the possibility of interaction of inorganic gases with the surface of a cluster of cobalt-modified polyacrylonitrile (PAN), in the presence of water molecules in air. The simulation results showed the highest probability of interaction of cobalt-containing PAN with molecules of the following gases: sulfur dioxide, chlorine, and carbon dioxide. On the contrary, a low probability of interaction of cobalt-containing PAN in the presence of water molecules with molecules of methane and ammonia was revealed. The developed approach can be used for predicting gas-sensitive properties of gas sensors based on polyacrylonitrile and other materials.

Keywords: polyacrylonitrile, quantum chemical calculations, molecular modeling, formation energy, surface cluster, water molecule, gas molecule, gas sensors.