Thermodynamic Prediction of Molecular Morphology Parameters of Amorphous Regions in Drawn Polymers

Zaitsev, M.G.; Varyukhin, S.Ye.

doi:10.1080/00914039308012055

Cited by 2 publications

(6 citation statements)

References 13 publications

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“…Leermakers et al found that, for a flexible polymer, the number of loops of a given length decreases with increasing chain length, but it exhibits a maximum for stiff chains. According to these results, which are also in agreement with those of Zaitsev and Varyukhin, nylon 66 would correspond to a flexible chain and the other polymers would correspond to relatively stiffer chains. Zaitsev and Varyukhin showed distributions of bridge lengths with broad tails for undrawn polymers, similar to those obtained in this work.…”

Section: Resultssupporting

confidence: 90%

“…For the polymers considered in this study, the portion of tie chains at equilibrium ranges from 16% to 70% for a wall distance of 50 Å, the typical intercrystalline spacing in oriented semicrystalline polymers. The lower end of these results, 16%, compares well with the results of Zaitsev and Varyukhin's simulations of polyethylene on a diamond-type lattice, which yields a tie chain content of 15% at an intercrystalline distance of 50 Å. , …”

Section: Resultssupporting

confidence: 82%

“…For all these simulations, the number of sites at a given wall distance has been determined from eq 1, so that the average normalized length is independent of the wall distance. The equilibrium bridge content should decrease with increasing wall distance, as was also inferred by Zaitsev and Varyukhin for polyethylene …”

Section: Resultssupporting

confidence: 71%

“…There have been a few attempts to experimentally quantify the different topological chains in the noncrystalline regions of oriented polymers. , There is also abundant theoretical work on the thermodynamic equilibrium in semicrystalline structures. These have used free energy minimization, ,− or the Gambler's ruin approach, with either a random walk model − or an RIS scheme . Varyukhin and Zaitsev have used an RIS scheme to simulate polyethylene, poly(tetrafluoroethylene), polyoxymethylene, and poly(ethylene oxide) on a diamond-type lattice, with allowance for the statistical weights of the possible conformations .…”

Section: Introductionmentioning

confidence: 99%

“…Varyukhin and Zaitsev have used an RIS scheme to simulate polyethylene, poly(tetrafluoroethylene), polyoxymethylene, and poly(ethylene oxide) on a diamond-type lattice, with allowance for the statistical weights of the possible conformations . They have formulated a description of the amorphous region, based on partition functions that are obtained by generating bridges that span, and are confined by, two walls …”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Morphological Consequences of Interchange Reactions during Solid State Polymerization in Oriented Polymers

2001

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Interchange reactions during solid-state polymerization (SSP) can cause significant morphological changes in the intercrystalline regions. A coarse-grained model has been formulated for the effect of these reactions on the topological distribution of chains in the intercrystalline regions of oriented polymer morphologies. It includes a novel thermodynamic scheme, coupled with a Monte Carlo simulation, based on rotational isomeric states, of confined chains to determine the relative probabilities of topologically different reaction outcomes. The results show the role of intrinsic molecular rigidity on interchange-reaction dictated interconversions of bridges and loops during SSP of different polymers. The scheme presented here can serve to identify, via gedanken experiments, appropriate semirigid polymers for synthesis and processing to produce morphologies for high mechanical performance. It can also be used to determine the above-T g mechanical properties of noncrystalline domains, with a known initial topological distribution of chains, as well as the equilibrium distribution of these chains.

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Section: Resultssupporting

confidence: 90%

Section: Resultssupporting

confidence: 82%

Section: Resultssupporting

confidence: 71%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Morphological Consequences of Interchange Reactions during Solid State Polymerization in Oriented Polymers

2001

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Elasticity and photoelasticity relationships for polyethylene terephthalate fiber networks by molecular simulation

Nayak

Das

Nanavati

2008

The Journal of Chemical Physics

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We present a framework for the development of elasticity and photoelasticity relationships for polyethylene terephthalate fiber networks, incorporating aspects of the primary molecular structure. Semicrystalline polymeric fiber networks are modeled as sequentially arranged crystalline and amorphous regions. Rotational isomeric states-Monte Carlo simulations of amorphous chains of up to 360 bonds ͑degree of polymerization, DP= 60͒, confined between and bridging infinite impenetrable crystalline walls, have been characterized by ⍀, the probability density of the intercrystal separation h, and ⌬␤, the polarizability anisotropy. ln ⍀ and ⌬␤ have been modeled as functions of h, yielding the chain deformation relationships. The development has been extended to the fiber network to yield the photoelasticity relationships. We execute our framework by fitting to experimental stress-elongation data and employing the single fitted parameter to directly predict the birefringence-elongation behavior, without any further fitting. Incorporating the effect of strain-induced crystallization into the framework makes it physically more meaningful and yields accurate predictions of the birefringence-elongation behavior.

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Thermodynamic Prediction of Molecular Morphology Parameters of Amorphous Regions in Drawn Polymers

Cited by 2 publications

References 13 publications

Morphological Consequences of Interchange Reactions during Solid State Polymerization in Oriented Polymers

Morphological Consequences of Interchange Reactions during Solid State Polymerization in Oriented Polymers

Elasticity and photoelasticity relationships for polyethylene terephthalate fiber networks by molecular simulation

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