Molecular simulation of crystallization of polymers confined in cylindrical nanodomain

Ming, Yongqiang; Zhou, Zhiping; Zhang, Shuihua; Wei, Yangyang; Hao, Tongfan; Nie, Yijing

doi:10.1016/j.polymer.2020.122818

Cited by 20 publications

(13 citation statements)

References 45 publications

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“…Polymer material in filler pores or in the gaps between filler particles will exhibit properties, such as the glass transition temperature, that are different from those of the polymer in an unconfined region. Nucleation tends to be suppressed in confined systems, including ultrathin films 109,114,115 and nanopores, 118,123 and is attributed to a reduction in chain mobility. 115,118 Effect of fillers on degree of crystallinity and spherulites While simulations have provided insight into how fillers may influence crystallisation, the picture from experimental studies is less Figure 6 Changes in crystallinity, Χ c , and spherulite size, S, for filled samples with filler weight percent compared to pure PHB.…”

Section: Effect Of Surfaces On Polymer Nucleationmentioning

confidence: 99%

Section: Introducing Filler Particles To Change Crystallinity and Mec...mentioning

confidence: 99%

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Polyhydroxybutyrate: a review of experimental and simulation studies of the effect of fillers on crystallinity and mechanical properties

Majerczak

Wadkin-Snaith

Magueijo

et al. 2022

Polymer International

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Polyhydroxybutyrate (PHB) is a sustainable polymer that is a promising candidate for replacing petroleum-based plastics in food packaging. Fillers are used to improve the mechanical properties of PHB composites, simultaneously changing the crystallinity of the polymer matrix. However, it is not well understood how fillers affect crystallisation and microstructure, and thus the resulting mechanical properties of the composite. This review summarises simulation work on polymer nucleation and crystallisation and how nucleation is influenced by different types of polymer-filler interfaces. Experimental studies of PHB composites with a wide variety of fillers are reviewed to find trends between the filler type, crystallinity and mechanical properties. It is clear that fillers act as nucleants that increase the number of spherulites while reducing spherulite size. This behaviour is apparent for almost all fillers regardless of filler chemistry or topology. However, the data obtained from the literature do not seem to produce strong conclusions about the effect of the degree of crystallinity on the tensile properties of PHB-filler composites, although there are some weak trends that indicate the importance of microstructure. In order to enable prediction and control of PHB composite properties, further systematic studies are required to elucidate the effect of specific filler types and the connection between crystallinity, microstructure and mechanical properties.

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Section: Effect Of Surfaces On Polymer Nucleationmentioning

confidence: 99%

Section: Introducing Filler Particles To Change Crystallinity and Mec...mentioning

confidence: 99%

Polyhydroxybutyrate: a review of experimental and simulation studies of the effect of fillers on crystallinity and mechanical properties

Majerczak

Wadkin-Snaith

Magueijo

et al. 2022

Polymer International

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show abstract

“…Due to the limitation of the experimental observation scale, the micro crystallization process of cyclic polymer and the carbon nanotube‐grafted molecular chains blend system has not been observed, such as the micro mechanism of molecular chains dynamic behaviors, nucleation and crystal growth have not been revealed. Nowadays, computer simulation can effectively describe the structural characteristics and mechanical properties of materials at the micro‐scale, and then reveal the relationship between the microstructure and macro properties of polymer materials 34–43 . Previously, our research group has successfully studied the nucleation process of polyethylene systems by using molecular dynamics simulations, and revealed the microscopic mechanism of the formation of precursors by the aggregation of oriented segments with trans conformation in local regions 34 .…”

Section: Introductionmentioning

confidence: 99%

“…Nowadays, computer simulation can effectively describe the structural characteristics and mechanical properties of materials at the micro-scale, and then reveal the relationship between the microstructure and macro properties of polymer materials. [34][35][36][37][38][39][40][41][42][43] Previously, our research group has successfully studied the nucleation process of polyethylene systems by using molecular dynamics simulations, and revealed the microscopic mechanism of the formation of precursors by the aggregation of oriented segments with trans conformation in local regions. 34 In the present work, the molecular dynamics simulation is used to investigate the effect of carbon nanotube grafted with L-PE molecular chains (CNT-g-PE) on the crystallization behaviors of C-PE.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation on the crystallization behavior of cyclic polyethylene affected by functionalized carbon nanotubes

Wei

Zhou

Hao

et al. 2022

J of Applied Polymer Sci

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In this work, the effects of functionalized carbon nanofillers (i.e., CNT‐g‐PE prepared by carbon nanotubes grafted with linear polyethylene) on the crystallization of cyclic polyethylene were revealed by molecular dynamics simulation, and compared with that of pure cyclic polyethylene(C‐PE) and carbon nanotube / cyclic polyethylene blends(C‐PE/CNT). The simulation results show that the CNT‐g‐PE has an anti‐nucleation effect on the cyclic polyethylene, the crystallinity and crystallization rate of the C‐PE/CNT‐g‐PE system are significantly lower than those of the other systems. This phenomenon can be explained by the topological effect when linear polyethylene chains grafted on carbon nanotubes are mixed with cyclic polyethylene. It is observed from the micro‐scale that when the linear polyethylene chains are in contact with cyclic polyethylene, the cyclic chains are passed through by the linear chains to form a transient entanglement network, further affecting the dynamic process of the molecular chains. The diffusion and orientation of the cyclic polyethylene molecular chain are inhibited. This limits the crystal nucleation efficiency and growth kinetics. These simulation results not only support some experimental findings, but also confirm some microscopic phenomena that are difficult to observe in the experiment, which provides some inspirations for the experimental design of high‐performance nanocomposite materials.

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“…In addition, the nucleation sites of grafted chains cannot be observed directly, which is not conducive to the in-depth understanding of the microscopic mechanisms of crystallization of the nanocomposites blended with grafted and free chains to a certain extent. Molecular simulation is a useful tool to understand the microscopic mechanism of polymer crystallization. − Güryel et al studied the crystalline structure and morphology of polymer/graphene nanocomposites by molecular dynamics simulation and found that with the addition of graphene, the crystallinity of polyethylene and polyvinylidene fluoride increased. Furthermore, our research team has studied the crystallization process of some confined polymer systems by dynamic Monte Carlo (MC) simulation. − For example, we focused on the grafted polymer systems and observed the changes of chain conformation, nucleation mode, and crystal orientation during the crystallization process. ,, However, until now, most of the simulation work has focused on the crystallization behavior of polymer/nanofiller blend systems or grafted polymer systems.…”

Section: Introductionmentioning

confidence: 99%

Insights into the Crystallization of Polymer Nanocomposite Systems Blended with Grafted and Free Chains Studied by Molecular Simulation

Ming

Zhou

Hao

et al. 2021

Crystal Growth & Design

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The crystallization behavior of polymer nanocomposite systems blended with grafted and free chains was studied by dynamic Monte Carlo simulation. The results show that grafted chains can be used as nucleating agents to improve crystallization ability. The increase of the grafted chain content leads to the increase of the loss of conformation entropy, melting temperature, and the number of crystal nuclei, resulting in the improvement of the crystallization rate and crystallinity. In addition, the segment mobility of free chains and the nucleation process change obviously when different interactions between chains and fillers are introduced. A critical interaction is observed and, under this interaction, it is easier to form edge-on crystals. Moreover, an interesting discovery is that almost all free chains are distributed in the outer region of the crystals. These results contribute to a better understanding of the crystallization behavior of polymer nanocomposite systems and help in designing high-performance polymer nanocomposites.

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Molecular simulation of crystallization of polymers confined in cylindrical nanodomain

Cited by 20 publications

References 45 publications

Polyhydroxybutyrate: a review of experimental and simulation studies of the effect of fillers on crystallinity and mechanical properties

Polyhydroxybutyrate: a review of experimental and simulation studies of the effect of fillers on crystallinity and mechanical properties

Molecular dynamics simulation on the crystallization behavior of cyclic polyethylene affected by functionalized carbon nanotubes

Insights into the Crystallization of Polymer Nanocomposite Systems Blended with Grafted and Free Chains Studied by Molecular Simulation

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