Computer-aided selection of a polymer matrix for polyaniline conductive blends

✍ Scribed by D. Alperstein; M. Narkis; M. Zilberman; A. Siegmann

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 485 KB
• Volume: 9
• Category: Article
• ISSN: 1042-7147
• DOI: 10.1002/(sici)1099-1581(199809)9:9<563::aid-pat820>3.0.co;2-4

✦ Synopsis

The selection of a polymer matrix for a conductive blend with polyaniline and para-toluene sulfonic acid (PANI-pTSA) was performed using molecular simulation techniques, both a fast quantitative structure±properties relationship method as a first screening phase followed by atomistic simulation. Using the atomistic simulation method, the solubility parameters and the heat of mixing of each blend were calculated to enable the determination of compatible matrices in blends with PANI-pTSA, which was validated by experimental scanning electron microscopy fractographs. Based on such calculations, polycaprolactone (PCL)/PANI-pTSA phase diagrams were estimated, showing slight miscibility of polydispersed PANI in PCL, particularly the short chains fraction, at the elevated melt processing temperature. It was suggested that this partial miscibility at the elevated temperature might lead to a conductive network morphology of PANI in PCL at room temperature, because of phase separation and precipitation of soluble PANI molecules, upon cooling and solidification of the melt.