Conformational statistics of polymer chains in the interphase of semi-crystalline polymers

Balijepalli, Sudhakar; Rutledge, Gregory C.

doi:10.1016/s1089-3156(99)00063-x

Cited by 49 publications

(53 citation statements)

References 31 publications

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“…This explains that in our three-phase composite inclusion model, the influence of the intermediate phase is more and more important as the crystalline volume fraction increases. To the best of our knowledge, there are no available results in the literature to better estimate the elastic properties of the intermediate phase even if the structure of semicrystalline polymer interphases has been the subject of several investigations both by experimental techniques and theoretical methods (Balijepalli and Rutledge, 2000;Kattan et al, 2002;Wunderlich, 2003Wunderlich, , 2005Righetti et al, 2007). The knowledge of the morphology of semicrystalline polymers and of the properties of the intermediate phase would help improve the predictive capability of our proposed three-phase model (3PCI).…”

Section: Discussionmentioning

confidence: 99%

A new three-phase model to estimate the effective elastic properties of semi-crystalline polymers: Application to PET

Gueguen

Ahzi

Makradi

et al. 2010

Mechanics of Materials

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Section: Discussionmentioning

confidence: 99%

A new three-phase model to estimate the effective elastic properties of semi-crystalline polymers: Application to PET

Gueguen

Ahzi

Makradi

et al. 2010

Mechanics of Materials

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“…The elastic parameters of the defect molecule do not include the entropy term even though the appropriate averaging over the set of defect molecules is feasible. For example, the mean elastic modulus of the IL phase in solid PE can be calculated from the data [28] on the distributions of the number of monomers and number of defects in tie molecules. The positive elastic force F raises up to the value F c of several hundreds pN at the yielding point.…”

Section: The Relation Between Energy Elasticity Measuresmentioning

confidence: 99%

Energy Elasticity of Tie Molecules in Semicrystalline Polymers

Špitálský¹,

Bleha²,

Cifra³

2002

Macromol. Theory Simul.

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Elastic response of the disordered phase between crystal lamellae in semicrystalline polymers is modelled on the assumption that the stress is transferred by bridging (tie) molecules. The deformation characteristics of short poly(methylene) (PM) bridges were computed by using two methods: (a) the single‐molecule loading by molecular mechanics (MM) calculations and (b) the chain‐ensemble averaging by lattice simulations. The energy elastic functions ensuing from both methods differ considerably. In MM the loading of chains containing numerous gauche defects by an external force F yields the sawtooth‐like profile of the force (F)–length (R) functions brought about by the stress‐induced gauche–trans conformational transitions. The Young's moduli E of PM chains containing several gauche defects can be less than 1% of the all‐trans value ET; by elimination of the defects the moduli steeply increase. In contrast, the ensemble‐averaging approach gives a smooth increase of the (positive) elastic force f with chain length R and a decrease of the (negative) energy component of the elastic force fU with R. Both energy deformation mechanisms, single‐chain loading (by F) and statistical (by fU), are complementary and can simultaneously be operative in the interlamellar (IL) phase. Their proportion in the stretching process should depend on the chain mobility and structural homogeneity (history) of the sample, particularly on the presence of the so‐called rigid amorphous fraction in the IL phase.

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“…Such topological features and 6 the alternation of crystalline and noncrystalline domains have formed the basis of most molecular level descriptions of the semicrystalline state. [17][18][19][20][21] We have previously proposed an Interphase…”

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Effect of Short Chain Branching on the Interlamellar Structure of Semicrystalline Polyethylene

2017

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We use molecular simulations with a united atom force field to examine the effect of short chain branching (SCB) on the noncrystalline, interlamellar structure typical of linear low density polyethylene (LLDPE). The model is predicated on a metastable thermodynamic equilibrium within the interlamellar space of the crystal stack and accounts explicitly for the various chain topologies (loops, tails, and bridges) therein. We examine three branched systems containing methyl, ethyl, and butyl side branches, and compare our results to high density polyethylene (HDPE), without branches. We also compare results for two united atom force fields, PYS and TraPPE-UA, within the context of these simulations. In contrast to conventional wisdom, our simulations indicate that the thicknesses of the interfacial regions in systems with SCB are smaller than those observed for a linear polyethylene without branches, and that branches are uniformly distributed throughout the interlamellar region. We find a prevalence of gauche states along the backbone due to the presence of branches, and an abrupt decrease in the orientational order in the region immediately adjacent to the crystallite.3 Introduction:

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Conformational statistics of polymer chains in the interphase of semi-crystalline polymers

Cited by 49 publications

References 31 publications

A new three-phase model to estimate the effective elastic properties of semi-crystalline polymers: Application to PET

A new three-phase model to estimate the effective elastic properties of semi-crystalline polymers: Application to PET

Energy Elasticity of Tie Molecules in Semicrystalline Polymers

Effect of Short Chain Branching on the Interlamellar Structure of Semicrystalline Polyethylene

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