Dielectric permittivity enhancement in hydroxyl functionalized polyolefins via cooperative interactions with water

C. C. Wang, G. Pilania, R. Ramprasad, Manish Agarwal, Mayank Misra, Sanat Kumar, Xuepei Yuan, T. C. Mike Chung

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

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.

Original languageEnglish (US)
Article number152901
JournalApplied Physics Letters
Volume102
Issue number15
DOIs
StatePublished - Apr 15 2013

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

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