A molecular dynamics study on the buckling behavior of cross-linked functionalized carbon nanotubes under physical adsorption of polymer chains

Ajori, S.; Ansari, R.; Haghighi, S.

doi:10.1016/j.apsusc.2017.08.049

Cited by 26 publications

(16 citation statements)

References 47 publications

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“…As the temperature decreases throughout the annealing cycles, the polymers transitioned from fluid to solid, resulting in structured phases inside and outside the DW-CNTs. The molecular ordering at the outer convex surface of CNTs has been widely reported for polymers with aromatic rings; such as polystyrene 8 , polyurethane 10 , aromatic polyamides 11 , and DNA 40 . In this case, the polymers are straightened to maximize the contacts between the polymer benzene rings and the CNT surface.…”

Section: Crystal Formationmentioning

confidence: 95%

“…Molecular dynamics (MD) simulations are well suited to reveal atomic details about PNCs and their interactions. Initially, MD studies of polymer-CNT systems were focused on the adsorption of individual or highly disperse polymers on CNTs [8][9][10][11] . Studying the mechanical properties of PNCs instead requires to model a compact polymer block with embedded CNT reinforcements, a task that is not straightforward.…”

Section: Introductionmentioning

confidence: 99%

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Mechanical characterization and induced crystallization in nanocomposites of thermoplastics and carbon nanotubes

et al. 2020

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Nanocomposites built from polymers and carbon nanotubes (CNTs) are a promising class of materials. Computer modeling can provide nanoscale views of the polymer–CNT interface, which are much needed to foster the manufacturing and development of such materials. However, setting up periodic nanocomposite models is a challenging task. Here we propose a computational workflow based on Molecular Dynamics simulations. We demonstrate its capabilities and showcase its applications, focusing on two existing nanocomposite materials: polystyrene (PS) with CNT and polyether ether ketone with CNT. The models provide insights into the polymer crystallization inside CNTs. Furthermore, the PS+CNT nanocomposite models are mechanically tested and able to predict an enhancement in Young’s modulus due to the addition of highly dispersed CNTs. We accompany those results with experimental tests and provide a prediction model based on Dynamic Quantized Fracture Mechanics theory. Our study proposes representative simulations of polymer–CNT nanocomposites as promising tools to guide the rational design of this class of materials.

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Section: Crystal Formationmentioning

confidence: 95%

Section: Introductionmentioning

confidence: 99%

Mechanical characterization and induced crystallization in nanocomposites of thermoplastics and carbon nanotubes

et al. 2020

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“…The positive spreading coefficient value indicates favorable wettability of CNT by both matrices. The aromatic groups in the aPA matrix could increase the chemical affinity with carbon nanotubes through π‐π interactions . Polarity is another factor that justifies the lower interfacial energy of the aPA/CNT system, since aPA is 40% more polar than PA 6.6, which also facilitates interaction, since carbonaceous compounds chemically interact more easily in polymers with greater polarity, mostly unsaturated compounds such as the CNT .…”

Section: Resultsmentioning

confidence: 99%

Role of π‐π interactions and chain flexibility in dispersion and dynamic‐mechanical properties of nanocomposites with multiple wall carbon nanotubes

Hamester

Dalmolin

Becker

2019

J of Applied Polymer Sci

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Two polymers of same functional group were used; one with greater chain flexibility, PA 6.6, and the other with two benzene rings in the main chain, PA 6I‐6T (aPA), to evaluate how the structure influences on the nanoparticle dispersion homogeneity and on dynamic‐mechanical properties. In the aPA nanocomposites, good dispersion and homogeneous distribution were observed for all CNT concentrations. However, PA 6.6 nanocomposites showed agglomerated regions in all formulations. The interfacial energy of the aPA/CNT was five times lower than that of PA6.6/CNT, resulting in greater compatibility in this nanocomposite. An increase of up to 26% was observed with 2.5% of CNT in aPA nanocomposites storage modulus. In the samples with PA 6.6, the increase was at most 5%. Even with greater flexibility of PA 6.6 macromolecules, the π‐π interaction between the aPA aromatic rings and CNTs might be the decisive factor for dispersion improvement and positively influence on the dynamic‐mechanical properties of these nanocomposites. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019, 136, 48195.

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“…The sampling of the ensemble was performed every 0.1 ps. This approach follows closely the methodology employed by Ajori et al [ 51 , 52 ] and Mirabbaszadeh et al [ 53 ]. To account for crystallization, the systems were first equilibrated at 550 K for 100 ps, then cooled to 300 K for 100 ps, and equilibrated again at 300 K for 100 ps.…”

Section: Methodsmentioning

confidence: 99%

Stacking Interactions of Poly Para-Phenylene Vinylene Oligomers with Graphene and Single-Walled Carbon Nanotubes: A Molecular Dynamics Approach

et al. 2020

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This study is meant to address the understanding of the interactions between poly para-phenylene vinylene (PPV) oligomers, graphene and single-walled carbon nanotubes (SWCNT). To this end, the binding energies of the PPV oligomers with graphene and SWCNTs were investigated. Calculations are performed and the parameters related to van der Waal vdW interactions are discussed to achieve and confirm the crystallization of oligomers of PPV into herringbone (HB) structure arrangement, which is known to be the most stable conformation at 300 K. Finally, the interfacial interactions between crystal PPV, graphene and SWCNT are carried out. According to the results, the intramolecular potential energies of PPV chains are found to increase linearly with each extending PPV monomer unit by approximately 50 kcal/mol. Moreover, the interfacial interaction properties analysis using radial distribution functions (RDFs) for PPV-graphene and PPV-SWCNT show significant disordering of the arrangement of molecules, which is more pronounced for PPV-SWCNT than that in PPV-graphene. The radius of gyration (Rg) profiles show a net decrease of ∼−0.8, for PPV-graphene with different surface coverage, and, a net increase of ∼+0.6, for PPV-SWCNT; meaning that, the binding between PPV-graphene is much stronger than with PPV-SWCNT.

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A molecular dynamics study on the buckling behavior of cross-linked functionalized carbon nanotubes under physical adsorption of polymer chains

Cited by 26 publications

References 47 publications

Mechanical characterization and induced crystallization in nanocomposites of thermoplastics and carbon nanotubes

Mechanical characterization and induced crystallization in nanocomposites of thermoplastics and carbon nanotubes

Role of π‐π interactions and chain flexibility in dispersion and dynamic‐mechanical properties of nanocomposites with multiple wall carbon nanotubes

Stacking Interactions of Poly Para-Phenylene Vinylene Oligomers with Graphene and Single-Walled Carbon Nanotubes: A Molecular Dynamics Approach

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