Intramolecular Crystal Nucleation Favored by Polymer Crystallization: Monte Carlo Simulation Evidence

Zhang, Rong; Zha, Liyun; Hu, Wenbing

doi:10.1021/acs.jpcb.6b01757

Cited by 18 publications

(21 citation statements)

References 23 publications

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“…In the case of L 16 –D 48 (3/1), the HC of excess o LLA 16 can be clearly recognized in WAXD (Figure a), SAXS (Figure c, red arrows), and DSC results (Figure S7). The effects of the chain length on the formation of SCs in polymer blends have also been studied using computational approaches by other groups, , and the theoretical predictions are in good agreement with our experimental observations.…”

Section: Results and Discussionsupporting

confidence: 79%

Effect of Chain Length on Polymer Stereocomplexation: A Quantitative Study

Zhou

et al. 2021

Macromolecules

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Stereocomplexation critically depends on the chain length and stoichiometry of constituent enantiomeric chains. Quantitative understanding of their independent contribution, however, has long been compromised by inherent molecular weight distribution. In this work, we prepared a library of discrete oligo L-lactide and oligo D-lactide and systematically explored the stereocomplexation behaviors. The relative chain length and mole ratio of the two complementary oligomers can be precisely regulated with predesigned recipes. When the two enantiomers have exactly the same chain length (x 1 = x 2 , where x is the number of repeat units), they co-crystallize into highly uniform stereocomplexes with extended chain conformation. On the other hand, when the two components are not of equivalent size, the excess segments of the longer ones could stay amorphous on the basal surfaces of the lamellar crystal (if x 1 < x 2 ≤ 2x 1 ) or complex with other short enantiomers (if x 2 > 2x 1 ), depending on the chain length difference and stoichiometry. This study could enhance our fundamental understanding of stereocomplexation, providing promising opportunities for rational structure engineering.

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Section: Results and Discussionsupporting

confidence: 79%

Effect of Chain Length on Polymer Stereocomplexation: A Quantitative Study

Zhou

et al. 2021

Macromolecules

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“…Monte Carlo has also been used to study the kinetics and morphology of polymers undergoing crystallization under an applied 3-d flow [131], or strain-enhanced stereo-complex polymer crystallization [132]. In another study [133], the method was extended to binary blends of symmetric crystallizable polymers in which the authors enhanced (separately) the driving forces leading to polymer-uniform and polymer-staggered crystals. Under parallel enhancements, polymer-uniform crystals were observed to exhibit faster nucleation and growth, more chain folds and less lamellar thickening than polymer-staggered ones.…”

Section: Polymer Crystallizationmentioning

confidence: 99%

Using Monte Carlo to Simulate Complex Polymer Systems: Recent Progress and Outlook

Mavrantzas

2021

Front. Phys.

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Metropolis Monte Carlo has been employed with remarkable success over the years to simulate the dense phases of polymer systems. Owing, in particular, to the freedom it provides to accelerate sampling in phase space through the clever design and proper implementation of even unphysical moves that take the system completely away from its natural trajectory, and despite that it cannot provide any direct information about dynamics, it has turned to a powerful simulation tool today, often viewed as an excellent alternative to the other, most popular method of Molecular Dynamics. In the last years, Monte Carlo has advanced considerably thanks to the design of new moves or to the efficient implementation of existing ones to considerably more complex systems than those for which these were originally proposed. In this short review, we highlight recent progress in the field (with a clear emphasis in the last 10 years or so) by presenting examples from applications of the method to several systems in Soft Matter, such as polymer nanocomposites, soft nanostructured materials, confined polymers, polymer rings and knots, hydrogels and networks, crystalline polymers, and many others. We highlight, in particular, extensions of the method to non-equilibrium systems (e.g., polymers under steady shear flow) guided by non-equilibrium thermodynamics and emphasize the importance of hybrid modeling schemes (e.g., coupled Monte Carlo simulations with field theoretic calculations). We also include a short section discussing some key remaining challenges plus interesting future opportunities.

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“…In this condition, the energy reduction due to the parallel packing of one PLLA bond and one PDLA bond should be higher than that due to the parallel packing of two PLLA bonds or two PDLA bonds. Thus, inspired by the work of Hu and coworkers, the value of E p2 / E c for the parallel packing of one A bond and one B bond was set to 1.2, while the value of E p1 / E c for the parallel packing of two A bonds or two B bonds was set to 1. As illustrated in Figure , the blue and red spheres denote the typical beads in A and B chains, respectively.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…It is generally believed that the formation of HCs is related to intramolecular chain folding of PLLA or PDLA chains, while the appearance of SCs is attributed to intermolecular packing between PLLA and PDLA chains . Previously, based on dynamic Monte Carlo (MC) simulations, Hu and coworkers demonstrated that intramolecular crystal nucleation is favored by polymer crystallization in quiescent solutions and melts, resulting in chain folding in polymer crystal lamellae . According to their findings, it can be further deduced that the intramolecular crystal nucleation can lead to the formation of HCs, but the intermolecular fringed‐micelle nucleation is beneficial for the SC crystallization.…”

Section: Introductionmentioning

confidence: 99%

“…11,37,38 Previously, based on dynamic Monte Carlo (MC) simulations, Hu and coworkers demonstrated that intramolecular crystal nucleation is favored by polymer crystallization in quiescent solutions and melts, resulting in chain folding in polymer crystal lamellae. 39 According to their findings, it can be further deduced that the intramolecular crystal nucleation can lead to the formation of HCs, but the intermolecular fringed-micelle nucleation is beneficial for the SC crystallization. Some methods to increase the SC content, such as shearing, 8,[19][20][21] just focused on the change in crystal nucleation modes from intramolecular chain folding to intermolecular fringed-micelle.…”

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confidence: 99%

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Dynamic Monte Carlo simulations of competition in crystallization of mixed polymers grafted on a substrate

Nie

Liu

et al. 2018

J Polym Sci B Polym Phys

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Nowadays, preparation of poly(lactide) (PLA) with high content of stereocomplex crystallites (SCs) is receiving more and more attentions. The stereocomplex formation between enantiomeric poly(l‐lactide) and poly(d‐lactide) can efficiently improve the corresponding mechanical properties and thermal stability. In the current work, using dynamic Monte Carlo simulations, the microscopic mechanism of SC formation in grafted polymers was investigated. The increase in grafting density can lead to the enhancement of SC formation. On one hand, the miscibility between the chains of different types can be improved due to the grafting. On the other hand, the increase in grafting density can result in the higher degree of chain extension and the change in crystal nucleation and growth modes. The changes facilitate the stereocomplex formation. These findings not only provide an effective way to prepare PLAs with high content of SCs, but also reveal the underlying mechanisms controlling the SC formation. © 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019, 57, 89–97

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Intramolecular Crystal Nucleation Favored by Polymer Crystallization: Monte Carlo Simulation Evidence

Cited by 18 publications

References 23 publications

Effect of Chain Length on Polymer Stereocomplexation: A Quantitative Study

Effect of Chain Length on Polymer Stereocomplexation: A Quantitative Study

Using Monte Carlo to Simulate Complex Polymer Systems: Recent Progress and Outlook

Dynamic Monte Carlo simulations of competition in crystallization of mixed polymers grafted on a substrate

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