Print Email Facebook Twitter Evaluation and selection of sensing materials for carbon dioxide (CO2) sensor by molecular modeling Title Evaluation and selection of sensing materials for carbon dioxide (CO2) sensor by molecular modeling Author Chen, X.P. Wong, C.K.Y. Yuan, C.A. Zhang, G.Q. Faculty Electrical Engineering, Mathematics and Computer Science Department Microelectronics Date 2011-09-04 Abstract 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 CO2 sensing than the EB–PANI. Subject polyanilineCO2 sensorgrennhousemolecular modeling To reference this document use: http://resolver.tudelft.nl/uuid:cfb18caf-3625-4d87-82ce-5fc2132b2cd1 DOI https://doi.org/10.1016/j.proeng.2011.12.094 Publisher Elsevier ISSN 1877-7058 Source Procedia Engineering, 25, 2011 Part of collection Institutional Repository Document type journal article Rights © 2011 Elsevier Files PDF Chen_2011.pdf 571.72 KB Close viewer /islandora/object/uuid:cfb18caf-3625-4d87-82ce-5fc2132b2cd1/datastream/OBJ/view