Lattice Energy of Crystalline Polyethylene

Billmeyer, Fred W.

doi:10.1063/1.1722589

Cited by 104 publications

(22 citation statements)

References 22 publications

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“…GGAs gave cohesive energies of less than 1 kJ/mol per CH 2 , compared to LDA, which gave ≈ 11 kJ/mol per CH 2 . vdW-DF gave a result of ≈ 10 kJ/mol/CH 2 , which is slightly smaller than the LDA and in good agreement with the experimental value of 7.8 kJ/mol/CH 2 [33].…”

Section: Cohesive Energiessupporting

confidence: 83%

A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases

Pelizza

Smith

Johnston

2016

Eur. Phys. J. Spec. Top.

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Section: Cohesive Energiessupporting

confidence: 83%

A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases

Pelizza

Smith

Johnston

2016

Eur. Phys. J. Spec. Top.

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“…Indeed, we are only aware of E c for PE crystal and it was reported to be 0.32 ± 0.01 eV at zero temperature. 36 For PE crystal, both vdW and dispersion-corrected functionals predict E c in the range between 0.4/0.5 eV, except for the case of revDF2 where E c is 0.37 eV. This number compares well with the experimental value if one takes into account the zero-point energy correction which was estimated to be about 0.04 eV.…”

Section: B Polymer Crystalssupporting

confidence: 53%

Density-functional description of polymer crystals: A comparative study of recent van der Waals functionals

Pham

Ramprasad

Nguyen

2016

The Journal of Chemical Physics

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Due to the lack of treatment of long-range dispersion energies, density functional theory with local and semilocal approximations of exchange-correlation energy is known to fail in describing van der Waals complexes, including polymer crystals. This limitation can be overcome by using a different class of functionals, called van der Waals density functional (vdW-DF), originally developed by Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)]. In this work, we performed a systematic study of structural properties of polymeric crystals using the original vdW-DF functional by Dion et al. and its variants and refinements. Our study shows that this class of functional outperforms the conventional LDA or PBE functionals and gives results with similar accuracy to that of empirical dispersion-corrected schemes such as DFT-D. This study suggests the use of vdW-DF2 functional - a revised version of vdW-DF functional - to obtain a high-fidelity prediction of structural and other properties of polymeric materials.

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“…DiBenedetto's equation can be applied to model the relationship between T g and the curing extent, Eq. 10

\frac{T_{normalg} - T_{gu}}{T_{gu}} = \frac{(ε_{\infty} / ε_{0} - c_{\infty} / c_{0}) α}{1 - (1 - c_{\infty} / c_{0}) α}

where,

T_{gu}

is the glass transition temperature of the uncrosslinked polymer,

ε

is the lattice energy (the heat of sublimation of polymer from the crystalline form to gas form),

c

is the segmental mobility, and

α

is the conversion, the subindexes 0 and ∞ refer to the uncrosslined polymer and fully crosslinked polymer. Based on the DiBenedetto's equation, with increasing the conversion (curing extent), the T g would increase.…”

Section: Resultsmentioning

confidence: 99%

Vinyl ester resin: Rheological behaviors, curing kinetics, thermomechanical, and tensile properties

et al. 2013

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The effects of isothermal temperature on the curing extent, gel time, dynamic rheological behaviors, and mechanical properties of vinyl ester resins (VERs) were systematically studied. Although, the curing extent was observed increase with increasing the operating temperature, the study of residual heat of cured VERs indicated that the final curing extent depended on the postcuring process. The values of shear storage and loss modulii at gel point were observed to decrease with increasing both the isothermal temperature and heating rate, which were associated with the formation of microgels during the gelation process. With increasing isothermal temperature and heating rate, the microgel did not have enough time to grow well, causing a reduced shear storage and loss modulii at the gel time. The storage and loss modulii of the cured VERs were also studied and shown that with temperature increased to the glass transition, both modulii were first decreased and then increased. © 2013 American Institute of Chemical Engineers AIChE J, 60: 266–274, 2014

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Lattice Energy of Crystalline Polyethylene

Cited by 104 publications

References 22 publications

A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases

A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases

Density-functional description of polymer crystals: A comparative study of recent van der Waals functionals

Vinyl ester resin: Rheological behaviors, curing kinetics, thermomechanical, and tensile properties

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