Molecular Simulations of Polymer Crystallization

Nie, Yijing; Jian-long, Wen

doi:10.1002/9783527839247.ch11

Cited by 2 publications

(1 citation statement)

References 177 publications

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“…The strain corresponding to the intersection of these two straight lines was treated as the onset strain for crystallization, as shown in Figure a. The onset strain for crystallization decreases with the increase of the content of the long chains, demonstrating that the presence of the long chains is beneficial for the strain-induced crystallization, which is consistent with the corresponding experimental results. ,,,, However, the roles of long and short chains playing in the flow-induced crystallization remain to be understood. ,,, …”

Section: Resultssupporting

confidence: 68%

Molecular Details of the “Catalytic Effect” of Long Chains on Short Chains in Stretch-Induced Polymer Crystallization

Wen,

Yang,

Kröger

et al. 2024

Macromolecules

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Using molecular dynamics simulation, strain-induced crystallization of polyethylene blends containing long and short chains was investigated. It was found that both long and short chains can participate in crystal nucleation. Meanwhile, the increase of the content of long chains leads to the decrease of the onset strain for crystallization, demonstrating that the presence of long chains can promote the conucleation of long and short chains. Further investigation revealed that the long-chain segments with a higher orientation along the stretching direction have a promoting effect on the deformation and orientation of short-chain segments located near them. Two effects contribute to this “catalytic effect”: on one hand, there is a low interaction potential energy between the highly oriented long-chain bonds and highly oriented short-chain bonds; on the other hand, long chains can drive the deformation of short chains through the entanglement network between them.

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Section: Resultssupporting

confidence: 68%

Molecular Details of the “Catalytic Effect” of Long Chains on Short Chains in Stretch-Induced Polymer Crystallization

Wen,

Yang,

Kröger

et al. 2024

Macromolecules

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Mechanisms of Flow-Induced Multistep Structure Evolution in Semicrystalline Polymers Revealed by Molecular Simulations

Nie,

Wen,

Ming

et al. 2024

Crystal Growth & Design

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Research on polymer crystallization induced by flow has been one of the most fascinating topics in the field of polymer science. Structural changes during polymer crystallization induced by flow follow a multiscale and multistep mechanism. However, the structural changes are complex and rapid, making it challenging to accurately observe them online in experiments. Fortunately, computer molecular simulations provide a solution by allowing us to obtain detailed information about the microstructures at different stages and scales. This enables the simulation results to provide more accurate and comprehensive explanations of the microscopic mechanisms of flow-induced crystallization. In this Review, we delve into flow-induced microstructural evolutions, including conformational transition, segmental orientation, precursor formation, and shish formation, based on the results of molecular simulations. We also discuss the mechanisms of polymer nucleation induced by flow, including the formation mechanism of precursors, nucleation mode, the respective functions of chains with different lengths, the effect of nanofillers, and the effect of entanglements. Finally, we outline the future directions for simulation work on flow-induced crystallization. This includes the need for further investigation of the effects of entanglements on local segment orientation and precursor formation as well as the development of models capable of simulating the crystallization of different polymer materials. We also anticipate that the methods related to artificial intelligence, such as machine learning or deep learning, will play a significant role in constructing complex nonlinear relationships between the crystalline structure and mechanical properties.

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Molecular Simulations of Polymer Crystallization

Cited by 2 publications

References 177 publications

Molecular Details of the “Catalytic Effect” of Long Chains on Short Chains in Stretch-Induced Polymer Crystallization

Molecular Details of the “Catalytic Effect” of Long Chains on Short Chains in Stretch-Induced Polymer Crystallization

Mechanisms of Flow-Induced Multistep Structure Evolution in Semicrystalline Polymers Revealed by Molecular Simulations

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