In the present article, the infrared spectrum of polybenzimidazole (PBI) in the dry and hydrate forms has been studied both experimentally and theoretically to improve the interpretation of its complex features, especially in the nu(NH)/nu(OH) range, which is extensively affected by sorbed water and temperature. Time-resolved Fourier-transform infrared spectroscopy measurements were performed to monitor H2O sorption, whereas the temperature behavior was investigated by in situ measurements in the 100-450 degrees C range. Density functional theory calculations on simplified models of dry and hydrated PBI showed good agreement with experimental results and allowed a reliable interpretation of the observed effects. The combined experimental/computational analysis provided relevant structural information which suggested the possibility of modifying the diffusion properties of PBI and motivated further experimental activities.
Infrared Spectroscopy of Polybenzimidazole in the Dry and Hydrate Forms: A Combined Experimental and Computational Study
Musto Pellegrino;La Manna Pietro;
2018
Abstract
In the present article, the infrared spectrum of polybenzimidazole (PBI) in the dry and hydrate forms has been studied both experimentally and theoretically to improve the interpretation of its complex features, especially in the nu(NH)/nu(OH) range, which is extensively affected by sorbed water and temperature. Time-resolved Fourier-transform infrared spectroscopy measurements were performed to monitor H2O sorption, whereas the temperature behavior was investigated by in situ measurements in the 100-450 degrees C range. Density functional theory calculations on simplified models of dry and hydrated PBI showed good agreement with experimental results and allowed a reliable interpretation of the observed effects. The combined experimental/computational analysis provided relevant structural information which suggested the possibility of modifying the diffusion properties of PBI and motivated further experimental activities.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.