Crystallization of alkane melts induced by carbon nanotubes and graphene nanosheets: a molecular dynamics simulation study

Yang, Junsheng; Yang, Chuan‐Lu; Chen, Baodong

doi:10.1039/c1cp20695h

Cited by 96 publications

(77 citation statements)

References 27 publications

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“…Recent molecular dynamic simulations for alkanes suggest that adsorption and orientation of these molecules has a substantial role in the nucleation process. 237 With the application of a sinusoidal varying temperature profile on a typical isothermal hold in isothermal crystallization experiments, a reversible (i.e., melting and recrystallization occurs on the time scale of the oscillations) and irreversible part to crystallization can be quantified. In one study, the authors found a decrease in the reversible part for a strongly polar ethylene-vinyl acetate copolymer which was attributed to a decrease in polymer mobility.…”

Section: Semicrystalline Polymersmentioning

confidence: 99%

Effects of carbon nanotubes on polymer physics

Grady

2012

J Polym Sci B Polym Phys

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A single carbon nanotube has many similarities with an individual polymer chain including the fact that the end-to-end length of both are often about the same and the diameter of the chain is about the same (for single-walled nanotubes) or only $10 to 20 times larger (for multiwalled nanotubes). The combination of the solid surface and the similarity of the two materials means that polymer physics are altered in manners not seen with any other type of commonly used filler. The purpose of this review is to update a chapter that appears in a recent tome by Grady (2011) and describe how polymer physics is altered in composites that contain carbon nanotubes. Subjects that will be discussed include chain configuration, glass transition, polymer diffusion, unit cells and crystalline superstructure (lamellae, spherulites and shishkebabs), and crystallization kinetics. V C 2012 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 50: 2012

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Section: Semicrystalline Polymersmentioning

confidence: 99%

Effects of carbon nanotubes on polymer physics

Grady

2012

J Polym Sci B Polym Phys

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“…Note here that using computer simulations Minoia et al 33 showed recently that an adsorption of a single polyethylene chain on a small-curvature CNT is somewhat more preferable than an adsorption on a high-curvature CNT. From the other point it was shown in both experiments 34 and computer simulations 30 that CNT initiates more fast crystallization of PLLA 34,35 or alkanes 30 than graphene does. However, it is not clear whether these ndings can be applied to the case of a composite with a large number of polyimide chains, with much more complex structure of a monomer unit than that of polyethylene or PLLA.…”

mentioning

confidence: 99%

“…The MD does not allow simulating minute-long crystallization processes, but yet enables us to register the atomic-scale polymer ordering near the nanoller surface. 30,31 This was shown for a R-BAPB and CNT composite in our previous study, and may be considered as a pre-crystallization effect. 32 In the present paper we consider two types of nanollers with extreme curvatures: a at graphene sheet which has been here simulated ab ovo and a high-curvature small radius CNT and a pure polymer melt without any ller which we previously simulated.…”

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confidence: 99%

Influence of the carbon nanofiller surface curvature on the initiation of crystallization in thermoplastic polymers

et al. 2014

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Experimental results have shown that graphitizated carbon nanofibers initiate crystallization in R-BAPB polyimides twice as fast as single-wall carbon nanotubes (CNT) leading to the hypothesis that nanofiller curvature influences polyimide crystallization. Therefore, atomistic molecular-dynamics simulations have been performed for R-BAPB in the presence of a flat graphene sheet and the results were compared with those obtained in the presence of a small-radius CNT. The polyimide chain segments tend to lie parallel to the nanofiller surface and this tendency is stronger and the segments are closer to the graphene surface than to the CNT one. Moreover, the density of the polyimide in the near-surface layer is higher for composites filled with graphene than with CNT. This confirms the assumption that the nanofiller surface curvature is indeed a factor influencing the polymer patterning structure, and that a smaller curvature (i.e. flat surface) provides an enhanced initiation of polymer ordering. A IntroductionOne of the most promising ways to improve the performance of polymeric materials consists of developing polymer composites.1-3 Signicant changes aer addition of a ller are inuenced by the polymer and ller properties, but also by the interface interactions between both components. The use of nanoscalereinforcing llers leading to a considerable increase in the interaction area between the composite components has driven the interest of researchers in last years.4-11 Allotropic carbon compounds (carbon black, fullerenes, single-and multiwall nanotubes, nanobers and graphene sheets) are among the popular nanollers. 4,7,9,[11][12][13][14][15][16][17] Polymers with a relatively simple or complicated molecular structure have been and are currently used as matrices in nanocomposite materials. 4,[17][18][19] By combining different types of matrices and nanollers, it is possible to obtain composites with a wide range of physical properties. In some cases, a nanoller can initiate the crystallization of the polymer matrix, 18,20-25 signicantly accelerating the formation of crystallites, or even initiating their formation in the polymer under conditions which do not normally favor the crystallization, as in the case of ODPA-P3 polyimide.26 Crystallization of a polymer matrix in a nanocomposite may signicantly impact its mechanical and thermophysical properties, which should be taken into account when developing new composite materials.18,27,28 The advantage of using nanoparticles for initiation of crystallization is that the formation of a large number of nanoscale crystallites improves the strength of the nanocomposite preventing the typical failure on the boundary area between crystalline regions, thus improving the performance of the material. Therefore, the question arises on how the physical properties of carbon nanollers affect the initiation of crystallization in semicrystalline thermoplastic matrices.Yudin et al. 17,[23][24][25]29 investigated the crystallization initiation of the semicrystalline ther...

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“…The influence of the graphite surface on the structure, conformations and dynamics of the polymer chains was studied in the atomic level. Recently in another simulation work (Yang et al 2011) the crystallization process of alkane melts on carbon nanotubes (CNT) and graphene nanosheets (GNS) has been studied. For a series of different polymers authors found that both CNTs and GNSs induce crystallization of alkane molecules in the range of temperatures [400-500]K, while CNT's presented a stronger effect on crystallization.…”

Section: Introductionmentioning

confidence: 99%

Structure and dynamics of poly(methyl methacrylate)/graphene systems through atomistic molecular dynamics simulations

Rissanou

Harmandaris

2013

J Nanopart Res

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The main goal of the present work is to examine the effect of graphene layers on the structural and dynamical properties of polymer systems. We study hybrid poly(methyl methacrylate) (PMMA)/graphene interfacial systems, through detailed atomistic molecular dynamics (MD) simulations. In order to characterize the interface, various properties related to density, structure and dynamics of polymer chains are calculated, as a function of the distance from the substrate. A series of different hybrid systems, with width ranging between [2. 60 -13.35] nm, are being modeled. In addition, we compare the properties of the macromolecular chains to the properties of the corresponding bulk system at the same temperature. We observe a strong effect of graphene layers on both structure and dynamics of the PMMA chains. Furthermore the PMMA/graphene interface is characterized by different length scales, depending on the actual property we probe:Density of PMMA polymer chains is larger than the bulk value, for polymer chains close

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Crystallization of alkane melts induced by carbon nanotubes and graphene nanosheets: a molecular dynamics simulation study

Cited by 96 publications

References 27 publications

Effects of carbon nanotubes on polymer physics

Effects of carbon nanotubes on polymer physics

Influence of the carbon nanofiller surface curvature on the initiation of crystallization in thermoplastic polymers

Structure and dynamics of poly(methyl methacrylate)/graphene systems through atomistic molecular dynamics simulations

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