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

Wang, C. C.; Pilania, Ghanshyam; Ramprasad, Rampi; Agarwal, Manish; Misra, Mayank; Kumar, Sanat K.; Yuan, Xuepei; Chung, T. C.

doi:10.1063/1.4801950

Cited by 11 publications

(10 citation statements)

References 21 publications

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“…Similar observations were made for the PPOH-x copolymers with lower hydroxyl concentration (results not shown). H-bonded and non H-bonded O-H stretching peaks from bound and free water also occur in this spectral region,21 so the 210 cm -1 shift of the Hbonded O-H stretching from 3332 cm -1 at 23C to 3542 cm -1 at 250C may also be due, in part, to the loss of bound water from the PPOH copolymer. Strain sweeps at 200C and  = 1 rad/s (see supplementary information) indicated that the linear viscoelastic behavior (LVE) of PP was maintained until about 31% strain, and the linear range limit decreased for the PPOH copolymers to about 13% for PPOH-3.9.…”

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confidence: 98%

Influence of hydrogen bonding on the melt rheology of polypropylene

Gupta

Yuan

Chung

et al. 2016

Polymer

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The rheological behavior of hydroxyl-functionalized polypropylene (PPOH) copolymers modified with up to 3.9 mol% hydroxyl groups was compared with unmodified polypropylene (PP) in the melt state. The hydroxyl groups interacted via hydrogen (H-) bonding, the strength of which increased with increasing hydroxyl concentration. The hydrogen bonds persisted at temperatures as high as 250C, even though the H-bonding strength decreased with increasing temperature. A direct consequence of H-bonding was an increase in the elasticity, viscosity and relaxation time of the PPOH copolymers compared to PP, and also an increase in these properties with increasing hydroxyl concentration. The zero-shear viscosity exhibited a power-law relationship with the hydroxyl concentration,  0  [M v ] 3.6 [OH] 2 , which was found to be consistent with the predictions from Leibler-Rubinstein-Colby (LRC) theory for associating polymers. The PPOH copolymers exhibited apparent molecular weights 2-8 times higher than the actual molecular weights. The PPOH copolymer with 3.9 mol% hydroxyl groups displayed a gel-like behavior that suggested the formation of an elastic network in the melt presumably due to the phase separation of H-bonded OH groups into nanoclusters. The network, however, was weak since non-Newtonian viscous flow occurred under nonlinear deformations.

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confidence: 98%

Influence of hydrogen bonding on the melt rheology of polypropylene

Gupta

Yuan

Chung

et al. 2016

Polymer

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“…The strategies of polymer-based dielectric research via QCC are reviewed by Wang et al [ 364 ]. In this work, focus is on the typical DFT calculations used to determine the properties of dielectrics, such as the dielectric constant and band gap by Wang et al [ 365 ]. Nowadays, biaxially oriented polypropylene (PP) is the most common dielectric used for high-energy-density capacitors, but the dielectric constant is low.…”

Section: Case Studies For Connection Of Computational Chemistry and Kinetic Modelingmentioning

confidence: 99%

Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art

et al. 2021

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In recent decades, quantum chemical calculations (QCC) have increased in accuracy, not only providing the ranking of chemical reactivities and energy barriers (e.g., for optimal selectivities) but also delivering more reliable equilibrium and (intrinsic/chemical) rate coefficients. This increased reliability of kinetic parameters is relevant to support the predictive character of kinetic modeling studies that are addressing actual concentration changes during chemical processes, taking into account competitive reactions and mixing heterogeneities. In the present contribution, guidelines are formulated on how to bridge the fields of computational chemistry and chemical kinetics. It is explained how condensed phase systems can be described based on conventional gas phase computational chemistry calculations. Case studies are included on polymerization kinetics, considering free and controlled radical polymerization, ionic polymerization, and polymer degradation. It is also illustrated how QCC can be directly linked to material properties.

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“…4 The current industrial standard, biaxially-oriented polypropylene (BOPP), has a dielectric constant of ~2.2 across a broad frequency range, low dielectric loss (~1x10 -4 ) and a breakdown strength of ~700MV/m. 5 Other efforts to achieve high energy density in dielectric materials are focused on PVDF composites, 6,7 aromatic polyureas and polythioureas, 8,9 hybrid organic/inorganic composites, 10 and the functionalization of polypropylene, 11,12 among others. 13 In line with other research in our group, 14,15,16 we seek to increase the dielectric constant of materials by the inclusion of electronegative atoms into the polymer backbones.…”

Section: Introductionmentioning

confidence: 99%