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Molecular modeling of interactions in electronic nose sensors for environmental monitoringWe report a study aimed at understanding analyte interactions with sensors made from polymer-carbon black composite films. The sensors are used in an Electronic Nose (ENose) which is used for monitoring the breathing air quality in human habitats. The model mimics the experimental conditions of the composite film deposition and formation and was developed using molecular modeling and simulation tools. The Dreiding 2.21 Force Field was used for the polymer and analyte molecules while graphite parameters were assigned to the carbon black atoms. The polymer considered for this work is methyl vinyl ether / maleic acid copolymer. The target analytes include both inorganic (NH3) and organic (methanol) types of compound. Results indicate different composite-analyte interaction behavior.
Document ID
Document Type
Conference Paper
External Source(s)
Shevade, A. V.
Ryan, M. A.
Homer, M. L.
Manfreda, A. M.
Yen, S. -P. S.
Zhou, H.
Manatt, K.
Date Acquired
August 23, 2013
Publication Date
November 3, 2002
Distribution Limits
electronic noise polymer-carbon composite molecular modeling