A molecular dynamic simulation study of mechanical properties of graphene–polythiophene composite with Reax force field

Nayebi, Payman; Zaminpayma, Esmaeil

doi:10.1016/j.physleta.2015.11.026

Cited by 45 publications

(20 citation statements)

References 40 publications

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Section: Simulation and Reaxff Force Fieldmentioning

confidence: 99%

“…In addition, the ReaxFF has also considered effects of polarization, such as the electronegativity equalization method, has been applied for geometry-dependent charge distributions [36]. Generally, ReaxFF obtains a system's total energy by combining all energy terms, as shown in Equation (1) [37]. 1where Esystem is the total energy; Ebond is the bond energy; Eover is the overcoordination energy; Eunder is the undercoordination energy; Elp is the lone-pair energy; Eval is the valence angle energy; Etors is the torsion angle energy; EvdWaals is the van der Waals energy; and Ecoulomb is the coulomb energy.…”

Section: Simulation Systems and Setupmentioning

confidence: 99%

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Investigations on Forming Ether Coated Iron Nanoparticle Materials by First-Principle Calculations and Molecular Dynamic Simulations

et al. 2019

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The mechanism of coating effects between ether molecules and iron (Fe) nanoparticles was generally estimated using first-principle calculations and molecular dynamic (MD) simulations coupling with Fe (110) crystal layers and sphere models. In the present work, the optimized adsorption site and its energy were confirmed. The single sphere model in MD simulations was studied for typical adsorption behaviors, and the double sphere model was built to be more focused on the gap impact between two particles. In those obtained results, it is demonstrated that ether molecules were prone to be adsorbed on the long bridge site of the Fe (110) crystal while comparing with other potential sites. Although the coating was not completely uniform at early stages, the formation of ether layer ended up being equilibrated finally. Accompanied with charge transfer, those coated ether molecules exerted much binding force on the shell Fe atoms. Additionally, when free ether molecules were close to the gap between two nanoparticles, they were found to come under double adsorption effects. Although this effect might not be sufficient to keep them adsorbed, the movement of these ether molecules were hindered to some extent.

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Section: Simulation and Reaxff Force Fieldmentioning

confidence: 99%

Section: Simulation Systems and Setupmentioning

confidence: 99%

Investigations on Forming Ether Coated Iron Nanoparticle Materials by First-Principle Calculations and Molecular Dynamic Simulations

et al. 2019

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“…Earlier, ReaxFF was used to simulate hydrocarbons, but now researchers have extended their application to other nanomaterials such as graphene, graphene oxide (GO), and h-BN nanofillers. 88,124,[159][160][161][162][163][164][165] Here in ReaxFF, total energy of the atomistic system is derived from several partial energies and is formulated below in the Eq. (13).…”

Section: Interatomic Potentials For Nanofillersmentioning

confidence: 99%

“…The same research group also performed these activities by taking into consideration the graphene and PE nanocomposite system. 217 Other Polymers-Based Graphene Nanocomposites Nayebi and Zaminpayma 88 computed the mechanical properties of graphene-polythiophene (PT) nanocomposites by altering, graphene weight percentages, graphene structure, and temperature of the simulation box. The improvements in mechanical properties predicted were associated with the increase in graphene weight fraction that also reflects a higher interfacial strength.…”

Section: Poly Methyl Methacrylate-based Graphene Nanocompositesmentioning

confidence: 99%

“…Despite all these advantages, polymers are less dense and their structural strength is comparatively very low. In order to improve the strength of polymers, the properties of reinforcement/nanofiller play a decisive role . Polymers‐based nanocomposites exhibit high heat distortion temperature, curtailed scratch and mar resistance, noise damping, and tailored mechanical strength .…”

Section: Introductionmentioning

confidence: 99%

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Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

Verma

Parashar

Packirisamy

2017

WIREs Comput Mol Sci

102

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Due to their exceptional properties, graphene and hexagonal boron nitride (h‐BN) nanofillers are emerging as potential candidates for reinforcing the polymer‐based nanocomposites. Graphene and h‐BN have comparable mechanical and thermal properties, whereas due to high band gap in h‐BN (~5 eV), have contrasting electrical conductivities. Atomistic modeling techniques are viable alternatives to the costly and time‐consuming experimental techniques, and are accurate enough to predict the mechanical properties, fracture toughness, and thermal conductivities of graphene and h‐BN‐based nanocomposites. Success of any atomistic model entirely depends on the type of interatomic potential used in simulations. This review article encompasses different types of interatomic potentials that can be used for the modeling of graphene, h‐BN, and corresponding nanocomposites, and further elaborates on developments and challenges associated with the classical mechanics‐based approach along with synergic effects of these nano reinforcements on host polymer matrix. This article is categorized under: Molecular and Statistical Mechanics > Molecular Mechanics Structure and Mechanism > Computational Materials Science Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods

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Thermal, Mechanical, and Viscoelastic Properties of Two‐Dimensional Nanomaterial‐Based Polymer Nanocomposites

Hooshyari,

Karimi,

Kakavand

et al. 2024

Two‐Dimensional Nanomaterials‐Based Polymer Nanocomposites

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A molecular dynamic simulation study of mechanical properties of graphene–polythiophene composite with Reax force field

Cited by 45 publications

References 40 publications

Investigations on Forming Ether Coated Iron Nanoparticle Materials by First-Principle Calculations and Molecular Dynamic Simulations

Investigations on Forming Ether Coated Iron Nanoparticle Materials by First-Principle Calculations and Molecular Dynamic Simulations

Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

Thermal, Mechanical, and Viscoelastic Properties of Two‐Dimensional Nanomaterial‐Based Polymer Nanocomposites

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