Musto Pellegrino, La Manna Pietro, Moon Joshua D, Galizia Michele, Freeman Benny D
Institute on Polymers, Composites and Biomaterials, National Research Council of Italy, Via Campi Flegrei 34, 80078 Pozzuoli, Naples, Italy.
John J. McKetta Jr. Department of Chemical Engineering, The University of Texas at Austin, 200 E. Dean Keeton Street, Austin, Texas 78712, United States.
ACS Omega. 2018 Sep 21;3(9):11592-11607. doi: 10.1021/acsomega.8b01699. eCollection 2018 Sep 30.
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 ν(NH)/ν(OH) range, which is extensively affected by sorbed water and temperature. Fourier-transform infrared spectroscopy measurements were performed to monitor HO sorption, whereas the temperature behavior was investigated by in situ measurements in the 100-450 °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.
在本文中，对干燥和水合形式的聚苯并咪唑（PBI）的红外光谱进行了实验和理论研究，以改进对其复杂特征的解释，特别是在ν(NH)/ν(OH)范围内，该范围受到吸附水和温度的广泛影响。进行了傅里叶变换红外光谱测量以监测HO吸附，而通过在100 - 450°C范围内的原位测量研究了温度行为。对干燥和水合PBI的简化模型进行的密度泛函理论计算与实验结果显示出良好的一致性，并允许对观察到的效应进行可靠的解释。实验/计算相结合的分析提供了相关的结构信息，这表明有可能改变PBI的扩散特性，并推动了进一步的实验活动。
