Impact of the functional group on the working range of polyaniline as carbon dioxide sensors

Journal article (2011)

Authors

X. Chen Computational Design and Mechanics - Mechanical, Maritime and Materials Engineering
K.Y. Wong Computational Design and Mechanics - Mechanical, Maritime and Materials Engineering
C.A. Yuan Computational Design and Mechanics - Mechanical, Maritime and Materials Engineering
Kouchi Zhang Computational Design and Mechanics - Mechanical, Maritime and Materials Engineering
Research Group
Computational Design and Mechanics (Mechanical, Maritime and Materials Engineering) (TU Delft)
More Info
expand_more

Published Date

2011

Language

English

Reuse Rights

Other than for strictly personal use, it is not permitted to download, forward or distribute the text or part of it, without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license such as Creative Commons.

Faculty

Mechanical, Maritime and Materials Engineering

Department

Precision and Microsystems Engineering

Research Group

Computational Design and Mechanics

Abstract

We present a molecular modeling methodology to investigate the effect of functional group on the working range of polyaniline sensors for carbon dioxide (CO2) in agriculture industry. Doping plays the key role in the sensing mechanism of conducting polymer sensors. The adsorption of CO2 and water, which governs the production of protons and polymer solubility in water, is important for doping and thus a key property for gas sensing. The molecular model, which is capable of studying the interaction among the functionalized polyaniline, CO2 gas and water solvent, is employed to study the adsorption. The loading number of adsorbates in the polymer systems at the fixed temperature and pressure is calculated. Combined with previously reported experimental data, the predicted working range of the NaSPANI is [102,104] ppm. It indicates that NaSPANI can be used for agricultural CO2 detection. This method is a useful design tool for evaluating novel sensing materials.

Keywords
Molecular modeling; Conducting polymers; Polyaniline; Carbon dioxide sensors; Working range

--------------------------------------------------------------------------------