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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15 April 2013
Research Article|
April 16 2013
Dielectric permittivity enhancement in hydroxyl functionalized polyolefins via cooperative interactions with water
C. C. Wang;
C. C. Wang
1
Department of Chemical, Materials and Biomolecular Engineering, Institute of Materials Science
, University of Connecticut, 97 North Eagleville Road, Storrs, Connecticut 06269, USA
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G. Pilania;
G. Pilania
1
Department of Chemical, Materials and Biomolecular Engineering, Institute of Materials Science
, University of Connecticut, 97 North Eagleville Road, Storrs, Connecticut 06269, USA
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R. Ramprasad;
R. Ramprasad
a)
1
Department of Chemical, Materials and Biomolecular Engineering, Institute of Materials Science
, University of Connecticut, 97 North Eagleville Road, Storrs, Connecticut 06269, USA
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Manish Agarwal;
Manish Agarwal
2
Department of Chemical Engineering, Columbia University
, 500W. 120th St., New York, New York 10027, USA
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Mayank Misra;
Mayank Misra
2
Department of Chemical Engineering, Columbia University
, 500W. 120th St., New York, New York 10027, USA
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Sanat Kumar;
Sanat Kumar
2
Department of Chemical Engineering, Columbia University
, 500W. 120th St., New York, New York 10027, USA
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Xuepei Yuan;
Xuepei Yuan
3
Department of Materials Science and Engineering, The Pennsylvania State University
, University Park, Pennsylvania 16802, USA
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T. C. Mike Chung
T. C. Mike Chung
3
Department of Materials Science and Engineering, The Pennsylvania State University
, University Park, Pennsylvania 16802, USA
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Appl. Phys. Lett. 102, 152901 (2013)
Article history
Received:
December 13 2012
Accepted:
April 01 2013
Citation
C. C. Wang, G. Pilania, R. Ramprasad, Manish Agarwal, Mayank Misra, Sanat Kumar, Xuepei Yuan, T. C. Mike Chung; Dielectric permittivity enhancement in hydroxyl functionalized polyolefins via cooperative interactions with water. Appl. Phys. Lett. 15 April 2013; 102 (15): 152901. https://doi.org/10.1063/1.4801950
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