Challenges of the Modeling Methods for Investigating the Interaction between the CNT and the Surrounding Polymer

Rafiee, Roham; Rabczuk, Timon; Pourazizi, Reza; Zhao, Junhua; Zhang, Yancheng

doi:10.1155/2013/183026

Cited by 32 publications

(17 citation statements)

References 71 publications

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“…To understand the role of SWCNT as a reinforcement filler, computer simulations were conducted. For polymer nanocomposites, mesoscale simulation techniques such as molecular dynamics (MD) and Monte Carlo simulation coupled with the finite element method simulations have been used to explain many characteristics including crystallization, dispersion, and the interfacial interaction of nanocomposites, and the role of polymer nanocomposite morphology in the mechanical properties . Frankland investigated the stress–strain response of polyethylene matrix composites reinforced with stiff (10,10) SWCNTs .…”

Section: Introductionmentioning

confidence: 99%

Dissipative Particle Dynamics Study of SWCNT Reinforced Natural Rubber Composite System: An Important Role of Self‐Avoiding Model on Mechanical Properties

Ketkaew

Tantirungrotechai

2018

Macro Theory & Simulations

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Dissipative particle dynamics (DPD) is used to predict the mechanical properties of crosslinking‐polyisoprene (PI) reinforced by single‐walled carbon nanotube (SWCNT). The role of the increasing concentration of SWCNT up to 8% in morphology of PI composite is investigated. The carbon nanotube (CNT) restricts the polymer movement as indicated by the reduction of mean square displacement and the end‐to‐end distance. The analysis of CNT bundle reveals that the CNT forms bundle of many sizes depending on its concentration. The mechanical reinforcement of the PI composites is attributed to the restricted motion of crosslinked entangled polyisoprene and to the alignment of aggregated CNT along the elongation direction. However, the DPD alone fails to account for the change in Young's modulus of the composite system as a function of the SWCNT concentration. Using the modified segmental repulsive potential (mSRP), which prevents polymeric chain crossing and enhances polymer entanglement, can address this shortcoming. The mSRP is necessary for correct description of mechanical reinforcement in a polymer composite system. To obtain quantitative agreement with the experimental modulus, the polyisoprene interaction parameter is modified from the published value by 10%. This modified parameter is found to work well for the simulation of polyisoprene composites.

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Section: Introductionmentioning

confidence: 99%

Dissipative Particle Dynamics Study of SWCNT Reinforced Natural Rubber Composite System: An Important Role of Self‐Avoiding Model on Mechanical Properties

Ketkaew

Tantirungrotechai

2018

Macro Theory & Simulations

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“…What's more, the interphase interferes with mobility of the polymer chain segments. Upon this, T g of the composites was believed to be affected dramatically by the interphase .…”

Section: Introductionmentioning

confidence: 99%

Glass transition temperature of amino groups grafted carbon nanotubes reinforced epoxy resin composites: Role of strong interphase

Jiang

Zhang

et al. 2017

Polymer Composites

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In order to verify roles of interphase played in glass transition temperatures (Tgs) of carbon nanotubes reinforced epoxy resin (CNT/epoxy) composites, three types of interphase were produced between the CNTs and the cured epoxy. It was achieved by selection of pristine CNTs (p‐CNTs), amino groups grafted CNTs (NH2‐CNTs) and hydroxyl groups grafted CNTs (OH‐CNTs) as the reinforcement, respectively. Both dynamic mechanical analysis (DMA) and molecular dynamics (MDs) simulation were conducted to study Tg of the CNT/epoxy composites. The DMA tests showed that Tg of NH2‐CNT/epoxy composites increased, while Tg of OH‐CNT/epoxy composites decreased, compared with p‐CNT/epoxy composites. The MD simulation of the CNT/epoxy composites models explained effects of interphases on Tgs of the CNT/epoxy composites. Tg of the NH2‐CNT/epoxy composites increased with the formation of covalent bonds between the NH2‐CNTs and the cured epoxy. Although Tg of the OH‐CNT/epoxy composites decreased due to the weak interphase, where no such covalent bonds were formed. It can be inferred that the covalent bonds between the CNTs and the polymer matrix is beneficial to increase Tg of the CNT/polymer composites. POLYM. COMPOS., 39:E1129–E1138, 2018. © 2017 Society of Plastics Engineers

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“…This region accounts for stress transferring from matrix to nanoclay and thus proper selection of element and also its geometrical and mechanical properties are crucial issues. Generally, the interaction between resin and nanoclay under the category of numerical continuum modeling can be accomplished using either through a force environment known as interface or a physical environment called as interphase resembling an intermediate phase between nanoclay and surrounding polymer .…”

Section: Mechanical Properties Of Nanoclay/polymermentioning

confidence: 99%

Mechanical Properties of Nanoclay and Nanoclay Reinforced Polymers: A Review

Rafiee

Shahzadi

2018

Polymer Composites

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A literature review is conducted on performed investigations for characterizing Young's modulus of nanoclay platelet as the reinforcing agent of nanoclay/polymer nanocomposites from both experimental and theoretical aspects. The observed discrepancies in the reported results are discussed accordingly. All available investigations for predicting mechanical properties of nanoclay reinforced polymers are also reviewed. The employed methods in ongoing studies are categorized into three groups as atomistic, continuum and multiscale modeling techniques. Those challenging issues which are still in need of more accurate understanding and discussion are identified and outlined through a gap analysis on current investigations. The introduced shortcomings can be considered as prospective research areas for the future studies in the field of estimating mechanical properties of nanoclay based composites. POLYM. COMPOS., 40:431–445, 2019. © 2018 Society of Plastics Engineers

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Challenges of the Modeling Methods for Investigating the Interaction between the CNT and the Surrounding Polymer

Cited by 32 publications

References 71 publications

Dissipative Particle Dynamics Study of SWCNT Reinforced Natural Rubber Composite System: An Important Role of Self‐Avoiding Model on Mechanical Properties

Dissipative Particle Dynamics Study of SWCNT Reinforced Natural Rubber Composite System: An Important Role of Self‐Avoiding Model on Mechanical Properties

Glass transition temperature of amino groups grafted carbon nanotubes reinforced epoxy resin composites: Role of strong interphase

Mechanical Properties of Nanoclay and Nanoclay Reinforced Polymers: A Review

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