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Sensors 2016, 16(5), 606;

Sorption and Diffusion of Water Vapor and Carbon Dioxide in Sulfonated Polyaniline as Chemical Sensing Materials

Faculty of Electromechanical Engineering, Guilin University of Electronic Technology, Guilin 541004, China
Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, Chongqing University and College of Opto-electronic Engineering, Chongqing University, Chongqing 400044, China
These authors contributed equally to this work.
Author to whom correspondence should be addressed.
Academic Editor: Ki-Hyun Kim
Received: 11 March 2016 / Revised: 11 April 2016 / Accepted: 20 April 2016 / Published: 27 April 2016
(This article belongs to the Special Issue The Use of New and/or Improved Materials for Sensing Applications)
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A hybrid quantum mechanics (QM)/molecular dynamics (MD) simulation is performed to investigate the effect of an ionizable group (–SO3Na+) on polyaniline as gas sensing materials. Polymers considered for this work include emeraldine base of polyaniline (EB-PANI) and its derivatives (Na-SPANI (I), (II) and (III)) whose rings are partly monosubstituted by –SO3Na+. The hybrid simulation results show that the adsorption energy, Mulliken charge and band gap of analytes (CO2 and H2O) in polyaniline are relatively sensitive to the position and the amounts of –SO3Na+, and these parameters would affect the sensitivity of Na-SPANI/EB-PANI towards CO2. The sensitivity of Na-SPANI (III)/EB-PANI towards CO2 can be greatly improved by two orders of magnitude, which is in agreement with the experimental study. In addition, we also demonstrate that introducing –SO3Na+ groups at the rings can notably affect the gas transport properties of polyaniline. Comparative studies indicate that the effect of ionizable group on polyaniline as gas sensing materials for the polar gas molecule (H2O) is more significant than that for the nonpolar gas molecule (CO2). These findings contribute in the functionalization-induced variations of the material properties of polyaniline for CO2 sensing and the design of new polyaniline with desired sensing properties. View Full-Text
Keywords: polyaniline; sensitivity; adsorption; diffusion; gas sensors polyaniline; sensitivity; adsorption; diffusion; gas sensors

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Liang, Q.; Jiang, J.; Ye, H.; Yang, N.; Cai, M.; Xiao, J.; Chen, X. Sorption and Diffusion of Water Vapor and Carbon Dioxide in Sulfonated Polyaniline as Chemical Sensing Materials. Sensors 2016, 16, 606.

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