Thermomechanical Behavior of Bone-Shaped SWCNT/Polyethylene Nanocomposites via Molecular Dynamics

Giannopoulos, Georgios I.; Georgantzinos, Stelios K.

doi:10.3390/ma14092192

Materials

2021

DOI: 10.3390/ma14092192

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Thermomechanical Behavior of Bone-Shaped SWCNT/Polyethylene Nanocomposites via Molecular Dynamics

Georgios I. Giannopoulos

Stelios K. Georgantzinos

Abstract: In the present study, the thermomechanical effects of adding a newly proposed nanoparticle within a polymer matrix such as polyethylene are being investigated. The nanoparticle is formed by a typical single-walled carbon nanotube (SWCNT) and two equivalent giant carbon fullerenes that are attached with the nanotube edges through covalent bonds. In this way, a bone-shaped nanofiber is developed that may offer enhanced thermomechanical characteristics when used as a polymer filler, due to each unique shape and c… Show more

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Cited by 3 publications

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References 34 publications

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“…Various types of nanoparticles and polymer nanocomposites were studied in literature [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15] . The combination of conductive carbon-based nanoparticles with an insulated polymer matrix causes the significant electrical conductivity at percolation onset [16][17][18][19] .…”

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Development of Kovacs model for electrical conductivity of carbon nanofiber–polymer systems

Arjmandi

Yeganeh

Zare

et al. 2023

Sci Rep

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This study develops a model for electrical conductivity of polymer carbon nanofiber (CNF) nanocomposites (PCNFs), which includes two steps. In the first step, Kovacs model is developed to consider the CNF, interphase and tunneling regions as dissimilar zones in the system. In the second step, simple equations are expressed to estimate the resistances of interphase and tunnels, the volume fraction of CNF and percolation onset. Although some earlier models were proposed to predict the electrical conductivity of PCNFs, developing of Kovacs model causes a better understanding of the effects of main factors on the nanocomposite conductivity. The developed model is supported by logical influences of all factors on the conductivity and by experimented conductivity of several samples. The calculations show good accordance to the experimented data and all factors rationally manage the conductivity of PCNFs. The highest conductivity of PCNF is gained as 0.019 S/m at the lowest ranges of polymer tunnel resistivity (ρ = 500 Ω m) and tunneling distance (d = 2 nm), whereas the highest levels of these factors (ρ > 3000 Ω m and d > 6 nm) cannot cause a conductive sample. Also, high CNF volume fraction, poor waviness, long and thin CNF, low “k”, thick interphase, high CNF conduction, high percentage of percolated CNFs, low percolation onset and high interphase conductivity cause an outstanding conductivity in PCNF.

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mentioning

confidence: 99%

Development of Kovacs model for electrical conductivity of carbon nanofiber–polymer systems

Arjmandi

Yeganeh

Zare

et al. 2023

Sci Rep

View full text Add to dashboard Cite

show abstract

“…Giannopoulos and Georgantzinos [8] investigated the thermomechanical effects of adding a newly proposed nanoparticle within a polymer matrix such as polyethylene. A nanoparticle was formed by a typical single-walled carbon nanotube (SWCNT) and two equivalent giant carbon fullerenes that were attached by their nanotube edges through covalent bonds.…”

mentioning

confidence: 99%

Multiscale Simulation of Composite Structures: Damage Assessment, Mechanical Analysis and Prediction

Georgantzinos

2022

Materials

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Composites can be engineered to exhibit high strength, high stiffness, and high toughness. Composite structures have been used increasingly in various engineering applications. In recent decades, most fundamentals of science have expanded their reach by many orders of magnitude. Currently, one of the primary goals of science and technology seems to be the quest to develop reliable methods for linking the physical phenomena that occur over multiple length scales, particularly from a nano-/micro-scale to a macroscale. The aim of this Special Issue is to assemble high quality papers that advance the field of multiscale simulation of composite structures, through the application of any modern computational and/or analytical methods alone or in conjunction with experimental techniques, for damage assessment or mechanical analysis and prediction.

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Atomistic modeling and molecular dynamic simulation of polymer nanocomposites for thermal and mechanical property characterization: A review

Shahapure¹,

Shinde²,

Kelkar

2023

AIMSMATES

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<abstract> <p>Epoxy resins are formed when epoxy monomers react with crosslinkers that have active hydrogen sites on them such as amine and anhydrides. These cross-linked structures are highly unpredictable and depend on different parameters during curing. Epoxy material when reinforced with nanoparticles has got importance because of its extraordinary enhanced mechanical and thermal properties for structural application. Experimentally it is challenging to tailor these nanostructures and manufacture epoxy-based nanocomposites with desired properties. An experimental approach to preparing these is tedious and costly. The improvement of such materials requires huge experimentation and a better level of control of their properties can't be accomplished up till now. There is a need for numerical experimentation to guide these experimental procedures. With the headway of computational techniques, an alternative for these experiments had given an effective method to characterize these nanocomposites and study their reaction kinetics. Molecular dynamics (MD) simulation is one such technique that works on density function theory and Newton*s second law to characterize these materials with different permutations and combinations during their curing. This review is carried out for MD simulation studies done to date on different epoxies and epoxy-based nanocomposites for their thermal, mechanical, and thermo-mechanical characterization.</p> </abstract>

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Thermomechanical Behavior of Bone-Shaped SWCNT/Polyethylene Nanocomposites via Molecular Dynamics

Cited by 3 publications

References 34 publications

Development of Kovacs model for electrical conductivity of carbon nanofiber–polymer systems

Development of Kovacs model for electrical conductivity of carbon nanofiber–polymer systems

Multiscale Simulation of Composite Structures: Damage Assessment, Mechanical Analysis and Prediction

Atomistic modeling and molecular dynamic simulation of polymer nanocomposites for thermal and mechanical property characterization: A review

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