Evaluation and selection of sensing materials for carbon dioxide (CO 2) sensor by molecular modeling:

We report a molecular modeling study to evaluate and select conducting polymers (CPs) as the sensing materials of carbon dioxide (CO2) sensor. The interaction between polymer and gas and the adsorption of the gas molecules in the polymer matrix are investigated. Polymers considered for this work inc...

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Bibliographic Details
Main Authors: Chen, X.P., Wong, C.K.Y., Yuan, C.A., Zhang, G.Q.
Format: Article in Journal/Newspaper
Language:English
Published: 2011
Subjects:
Materials
CO2 sensor
Grennhouse
Molecular modeling
Polyaniline
Industrial Innovation
Mechatronics
Mechanics & Materials
MIP - Materials for Integrated Products
TS - Technical Sciences
Carbonic acid
Online Access:http://resolver.tudelft.nl/uuid:3faa0105-effa-4cc0-907a-2cb51994d0b1
Description
Summary:We report a molecular modeling study to evaluate and select conducting polymers (CPs) as the sensing materials of carbon dioxide (CO2) sensor. The interaction between polymer and gas and the adsorption of the gas molecules in the polymer matrix are investigated. Polymers considered for this work include emeraldine base polyaniline (EB-PANI) and unprotonated sodium polyaniline salt (NaSPANI) with sulfur to nitrogen ratio (S/N) of 0.4, 0.5 and 0.6. Gases studied include CO2, humidity (H2O) and carbonic acid (H2CO3). The interaction energies of polymer-gas and the loading number of the analytes predict that the NaSPAN is more suitable for CO 2 sensing than the EB-PANI. © 2011 Published by Elsevier Ltd.

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