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 journalArticle

10 Citations (Scopus)

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

Fingerprint

polypropylene
permittivity
augmentation
moisture
water
interactions
molecules
hydrogen

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

Cite this

Wang, C. C. ; Pilania, G. ; Ramprasad, R. ; Agarwal, Manish ; Misra, Mayank ; Kumar, Sanat ; Yuan, Xuepei ; Mike Chung, T. C. / Dielectric permittivity enhancement in hydroxyl functionalized polyolefins via cooperative interactions with water. In: Applied Physics Letters. 2013 ; Vol. 102, No. 15.
@article{ab09c4733da34b4487166b1547622af2,
title = "Dielectric permittivity enhancement in hydroxyl functionalized polyolefins via cooperative interactions with water",
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.",
author = "Wang, {C. C.} and G. Pilania and R. Ramprasad and Manish Agarwal and Mayank Misra and Sanat Kumar and Xuepei Yuan and {Mike Chung}, {T. C.}",
year = "2013",
month = "4",
day = "15",
doi = "10.1063/1.4801950",
language = "English (US)",
volume = "102",
journal = "Applied Physics Letters",
issn = "0003-6951",
publisher = "American Institute of Physics Publising LLC",
number = "15",

}

Dielectric permittivity enhancement in hydroxyl functionalized polyolefins via cooperative interactions with water. / Wang, C. C.; Pilania, G.; Ramprasad, R.; Agarwal, Manish; Misra, Mayank; Kumar, Sanat; Yuan, Xuepei; Mike Chung, T. C.

In: Applied Physics Letters, Vol. 102, No. 15, 152901, 15.04.2013.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Dielectric permittivity enhancement in hydroxyl functionalized polyolefins via cooperative interactions with water

AU - Wang, C. C.

AU - Pilania, G.

AU - Ramprasad, R.

AU - Agarwal, Manish

AU - Misra, Mayank

AU - Kumar, Sanat

AU - Yuan, Xuepei

AU - Mike Chung, T. C.

PY - 2013/4/15

Y1 - 2013/4/15

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84877108310&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84877108310&partnerID=8YFLogxK

U2 - 10.1063/1.4801950

DO - 10.1063/1.4801950

M3 - Article

AN - SCOPUS:84877108310

VL - 102

JO - Applied Physics Letters

JF - Applied Physics Letters

SN - 0003-6951

IS - 15

M1 - 152901

ER -