Multiscale modeling of functionalized interface effects on the effective elastic material properties of CNT–polyethylene nanocomposites

Li, Yumeng; Seidel, Gary D.

doi:10.1016/j.commatsci.2015.05.006

Cited by 36 publications

(11 citation statements)

References 37 publications

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“…In this study, since we are using periodic boundary conditions, we have a very thin polyethylene (thickness = 5 nm) film trapped between two MoSe 2 surfaces; therefore, we need to reduce the interaction potential from the studies of Li and Seidel 16 to get the accurate melting temperature for approximately 5 nm thick polyethylene film used in this study.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…Mianehrow et al have shown that mechanical properties from experiments are sensitive to moisture and molecular adhesion effects for cellulose nanofiber/graphene oxide and cellulose nanofiber/graphene and interface adhesion degrades when the interface is wetted by water. Furthermore, in previous studies, researchers have also devoted a lot of effort in characterizing the interface/interphase and their underlying relationship with the overall performance of nanocomposites. − Li and Seidel have studied the effect of interfacial load transfer at nanoscale in carbon nanotube–polyethylene nanocomposites to macroscale bulk elastic material properties. Pande et al have shown that the macroscale geometric parameters of carbon nanofibers can be readily altered by using different adhesive layers of catalysts proving the effect of interface on macrolevel properties of carbon nanofibers.…”

Section: Introductionmentioning

confidence: 99%

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Templating Effect of MoSe₂ on Crystallization of Polyethylene: A Molecular Dynamics Simulation Study

Singh,

Sun,

Chen

et al. 2024

J. Phys. Chem. C

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In today's world, 2D material-based nanocomposites have become a material system that has an ever-growing technological and scientific importance. Such a hybrid material system synergizes organic molecules and inorganic 2D materials and renders a rich playground for developing functional materials toward diverse applications in electronic, photovoltaics, and nanotribology. The interfaces in the 2D materials/polymer nanocomposites are also considered as the prototypical system to study confinement-induced phase transitions, which requires a comprehensive understanding of the dynamic and static properties on the molecular length and time scales. The fundamental understanding of the interfaces can provide insights into the design of 2D material/polymer nanocomposites with desired properties through interface engineering. However, to date, our understanding about such a heterointerface is still limited due to challenges in experimental testing and theoretical modeling. In this study, polyethylene assembly on 2D MoSe 2 has been investigated by conducting molecular dynamics (MD) simulations. An all-atoms model is developed to simulate the guided assembly of npentacosane alkane chains, a surrogate model for polyethylene, on the surface of 2D MoSe 2 . It has been observed that polyethylene molecules crystallize from the interface and the crystallization front moves rapidly toward the bulk. In equilibrium, the assembled polyethylene chains are orientationally registered to the 2D surface under the interplay between the conformational entropy of the polymer chains, the adhesive interface interaction, and the corrugated substrate. This work demonstrates that 2D materials like MoSe 2 can be used as a template to create 2D material/polymer nanocomposites with specific bicrystallization orientations for the designed behavior in the resulting nanocomposite.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Templating Effect of MoSe₂ on Crystallization of Polyethylene: A Molecular Dynamics Simulation Study

Singh,

Sun,

Chen

et al. 2024

J. Phys. Chem. C

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“…The homogenization is performed numerically using finite element calculations. Other multiscale models based on molecular dynamics [29][30][31][32] or micromechanics [33][34][35][36] are presented by various authors.…”

Section: Introductionmentioning

confidence: 99%

An analytical micromechanics‐based multiscale model for the analysis of functionally graded nanocomposites

Ghanbari

Rashidi

2020

Polymer Composites

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An analytical multiscale model is presented in this article for the analysis of functionally graded nanocomposites. The multiscale scheme is composed of a microscale problem whose solution provides the constitutive model for the macroscale problem. For nanoparticle‐reinforced composites, the microscale problem consists of three phases, namely the nanoparticle, the matrix, and an interphase layer between the matrix and the nanoparticle. An analytical micromechanical model based on Green's function is employed to solve the triple‐phase microscale problem. The homogenized properties of the FG nanocomposite are determined by the micromechanical problem and used in the macroscale level, at every macroscopic material point in which the constitutive model is required. As an example, a nanocomposite beam under bending is considered as the macroscale problem which is investigated by classical, first‐order, and third‐order shear deformation theories. The results obtained from the presented method are compared with the relevant data for similar problems using various higher‐order elasticity theories. By comparing the results of higher‐order theories and those obtained by the presented multiscale method, the internal length parameter of the higher‐order theories is correlated to the volume fraction of the interphase layer between the nanoparticle and the matrix.

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“…However, measuring the properties of a single CNT-polymer interface, let alone a single attachment can be challenging due to the nanometre diameter of the nanotubes. As the mechanism of interfacial load transfer is believed to depend on the local atomic structure, 13,[23][24][25] the molecular resolution offered by computational studies can provide complementary insight into the underlying processes. However, studying this problem using computational simulations is challenging because it is inherently multi-scale: failure is a macroscopic phenomenon, yet it originates from local changes in chemical bonding that occur at the nanoscale.…”

Section: Introductionmentioning

confidence: 99%

“…Similar simulation techniques have been successfully applied in the past: QM/ molecular mechanics (MM) methods have been used to study crack propagation in a silicon crystal, resulting in an accurate treatment of atomic-scale effects and the prediction of the stability of crack propagation through various cleavage planes [27][28][29][30] in agreement with the experimental results for the first time; atomistic QM/MM methods have also been used to study CNTs with the ONIOM approach, 31 successfully predicting elastic properties of defective CNTs 32 and interactions of CNTs with non-covalently bonded molecules. 33,34 Investigation of CNT-polymer interfaces, however, has been mostly limited to classical molecular dynamics (MD) 25,[35][36][37] and atomisticcontinuum hybrid approaches [38][39][40] studying the properties of CNPC structures of 100 nm and larger. In this work, we investigate interfacial interactions on a smaller length scale, studying a simplified model of the CNT-polymer interface consisting of the fundamental building-block of the interface, namely, the attachment of a single CNT and polymer chain.…”

Section: Introductionmentioning

confidence: 99%

Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites

Gołębiowski

Kermode

Mostofi

et al. 2018

The Journal of Chemical Physics

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Computational investigation of interfacial failure in composite materials is challenging because it is inherently multi-scale: the bond-breaking processes that occur at the covalently bonded interface and initiate failure involve quantum mechanical phenomena, yet the mechanisms by which external stresses are transferred through the matrix occur on length and time scales far in excess of anything that can be simulated quantum mechanically. In this work, we demonstrate and validate an adaptive quantum mechanics (QM)/molecular mechanics simulation method that can be used to address these issues and apply it to study critical failure at a covalently bonded carbon nanotube (CNT)-polymer interface. In this hybrid approach, the majority of the system is simulated with a classical forcefield, while areas of particular interest are identified on-the-fly and atomic forces in those regions are updated based on QM calculations. We demonstrate that the hybrid method results are in excellent agreement with fully QM benchmark simulations and offers qualitative insights missing from classical simulations. We use the hybrid approach to show how the chemical structure at the CNT-polymer interface determines its strength, and we propose candidate chemistries to guide further experimental work in this area.

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Multiscale modeling of functionalized interface effects on the effective elastic material properties of CNT–polyethylene nanocomposites

Cited by 36 publications

References 37 publications

Templating Effect of MoSe₂ on Crystallization of Polyethylene: A Molecular Dynamics Simulation Study

Templating Effect of MoSe₂ on Crystallization of Polyethylene: A Molecular Dynamics Simulation Study

An analytical micromechanics‐based multiscale model for the analysis of functionally graded nanocomposites

Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites

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Multiscale modeling of functionalized interface effects on the effective elastic material properties of CNT–polyethylene nanocomposites

Cited by 36 publications

References 37 publications

Templating Effect of MoSe2 on Crystallization of Polyethylene: A Molecular Dynamics Simulation Study

Templating Effect of MoSe2 on Crystallization of Polyethylene: A Molecular Dynamics Simulation Study

An analytical micromechanics‐based multiscale model for the analysis of functionally graded nanocomposites

Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites

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Product

Resources

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Templating Effect of MoSe₂ on Crystallization of Polyethylene: A Molecular Dynamics Simulation Study

Templating Effect of MoSe₂ on Crystallization of Polyethylene: A Molecular Dynamics Simulation Study