Recent experiments have shown that polypropylene (PP) with a small fraction of hydroxyl (-OH) side groups displays a two-fold increase in the dielectric permittivity. It has been suggested that both the -OH groups and trapped water molecules may contribute to the dielectric constant increase. In this first principles computational study, using short polyolefin chains as models of PP, we shed light on the role played by -OH functional groups and the trapped moisture. Our results reveal that the trapped water molecules will inevitably accompany -OH incorporation (due to hydrogen bonding) and that both the -OH groups and water molecules will contribute cooperatively to the increase of the PP dielectric constant. These findings also provide insights into the effects of moisture on other molecularly functionalized materials systems.

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