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.