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

Abstract We present a molecular modeling methodology to investigate the effect of functional group on the working range of polyaniline sensors for carbon dioxide (CO 2 ) in agriculture industry. Doping plays the key role in the sensing mechanism of conducting polymer sensors. The adsorption of CO 2 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, CO 2 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 [10 2 ,10 4 ] ppm. It indicates that NaSPANI can be used for agricultural CO 2 detection. This method is a useful design tool for evaluating novel sensing materials.

[1]  J. Karpińska.  Simultaneous quantification of promazine hydrochloride and its sulfoxide in pharmaceutical preparations. , 2001, Analytical sciences : the international journal of the Japan Society for Analytical Chemistry.

[2]  Alan G. MacDiarmid,et al.  ‘Polyaniline’: Protonic acid doping of the emeraldine form to the metallic regime , 1986 .

[3]  Cadmus Yuan,et al.  Molecular modeling of temperature dependence of solubility parameters for amorphous polymers , 2011, Journal of Molecular Modeling.

[4]  Hua Bai,et al.  Gas Sensors Based on Conducting Polymers , 2007, Sensors (Basel, Switzerland).

[5]  Cadmus Yuan,et al.  Validation of forcefields in predicting the physical and thermophysical properties of emeraldine base polyaniline , 2011 .

[6]  M A Ryan,et al.  Molecular modeling of polymer composite-analyte interactions in electronic nose sensors. , 2003, Sensors and actuators. B, Chemical.

[7]  N. Kim,et al.  Synthesis of water soluble sulfonated polyaniline and determination of crystal structure , 2010 .

[8]  Arthur J. Epstein,et al.  Effect of sulfonic acid group on polyaniline backbone , 1991 .

[9]  Digvir S. Jayas,et al.  Carbon Dioxide (CO2) Sensors for the Agri-food Industry—A Review , 2009 .

[10]  A. J. Epstein,et al.  Synthesis and Physical Properties of Highly Sulfonated Polyaniline , 1996 .

[11]  J. Stejskal,et al.  Polyaniline. Preparation of a conducting polymer(IUPAC Technical Report) , 2002, Chemistry International.

[12]  H. Reiss.  Theoretical analysis of protonic acid doping of the emeraldine form of polyaniline , 1988 .

[13]  Noel D.G. White,et al.  Development of carbon dioxide (CO2) sensor for grain quality monitoring , 2010 .

[14]  Julian W. Gardner,et al.  Modelling of gas-sensitive conducting polymer devices , 1995 .

[15]  J. Fergus,et al.  Suitability of emeraldine base polyaniline-PVA composite film for carbon dioxide sensing , 2006 .

[16]  Nicolas Gruber,et al.  The Oceanic Sink for Anthropogenic CO2 , 2004, Science.

[17]  M. A. Jensen,et al.  Response time characteristics of the pCO2 electrode , 1979 .

[18]  K. Ogura,et al.  A CO 2 Sensor with Polymer Composites Operating at Ordinary Temperature , 2000 .