Investigation of mechanical properties of epoxy-containing Detda and Degba and graphene oxide nanosheet using molecular dynamics simulation

Yarahmadi, Akbar; Hashemian, Mohammad; Toghraie, Davood; Abedinzadeh, Reza; Eftekhari, S. Ali

doi:10.1016/j.molliq.2021.118392

Cited by 13 publications

(5 citation statements)

References 34 publications

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“…33−35 The Tersoff potential is employed to model the interactions between carbon atoms in the graphene substrates. 36 The non-bond interactions between the atoms are simulated by the Lennard−Jones (L−J) potential: 37−40…”

Section: Methods and Simulation Modelmentioning

confidence: 99%

“…Simulations are performed using the large-scale atomic/molecular massively parallel simulator , with the time step size chosen to be 1 fs. Oil molecules are modeled using the polymer consistent force field, which has been widely used to simulate a broad range of organic compounds. − The Tersoff potential is employed to model the interactions between carbon atoms in the graphene substrates . The non-bond interactions between the atoms are simulated by the Lennard–Jones (L–J) potential: − E = 4 ε [ ( σ r i j ) 12 − ( σ r i j ) 6 ] where ε and σ are the energy and length constants, respectively, and r ij is the distance between two atoms i and j .…”

Section: Methods and Simulation Modelmentioning

confidence: 99%

See 1 more Smart Citation

Molecular Alignment-Mediated Stick–Slip Poiseuille Flow of Oil in Graphene Nanochannels

Jian

et al. 2023

J. Phys. Chem. B

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The flow behavior of oil in nanochannels has attracted extensive attention for oil transport applications. In most, if not all, of the prior theoretical simulations, oil molecules were observed to flow steadily in nanochannels under pressure gradients. In this study, non-equilibrium molecular dynamics simulations are conducted to simulate the Poiseuille flow of oil with three different hydrocarbon chain lengths in graphene nanochannels. Contrary to the conventional perception of steady flows of oil in nanochannels, we find that oil molecules with the longest hydrocarbon chain (i.e., n-dodecane) exhibit notable stick−slip flow behavior. An alternation between the high average velocity of n-dodecane in the slip motion and the low average velocity in the stick motion is observed, with a drastic, abrupt velocity jolt of up to 40 times occurring at the transition in a stick−slip motion. Further statistical analyses show that the stick−slip flow behavior of n-dodecane molecules originates from the molecular alignment change of oil near the graphene wall. The molecular alignment of n-dodecane shows different statistical distributions under stick and slip motion states, leading to significant changes of friction forces and thus notable velocity fluctuations. This work provides new insights into the Poiseuille flow behavior of oil in graphene nanochannels and may offer useful guidelines for other mass transport applications.

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Section: Methods and Simulation Modelmentioning

confidence: 99%

Section: Methods and Simulation Modelmentioning

confidence: 99%

Molecular Alignment-Mediated Stick–Slip Poiseuille Flow of Oil in Graphene Nanochannels

Jian

et al. 2023

J. Phys. Chem. B

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“…However, the tensile strength for EVA88Gr is relatively lower because of the larger surface area and interfacial binding is greatly affected by the temperature. Ata Yarahmadi et al constructed an epoxy–graphene oxide concentration model 53 and employed the potentials of Lennard-Jones, Tersoff, and Coulomb to calculate the interaction between particles. By increasing the nanosheet length from 5 to 25 Å, the maximum stress, ultimate strength and Young's modulus in the polymer matrix show an upward trend.…”

Section: Mechanical Properties Of 2d Nanosheet Filled Pncsmentioning

confidence: 99%

Structure and properties of polymer/two-dimensional nanomaterials studied via molecular dynamics simulation: a review

Zhou

Zhang

2023

Mol. Syst. Des. Eng.

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“…The technological advances in various sectors have created demand for newer materials, where they are required to perform in stringent conditions (high pressure and temperature, highly corrosive environments, with high strength requirement), which the conventional materials failed to service. Industry has recognized the ability of composite materials to produce high quality, durable and cost-effective products [1][2][3][4].…”

Section: Introductionmentioning

confidence: 99%

“…Maximum shearing load and maximum shear strength were recorded along with load -displacement data. Figure(4) illustrates the adhesion shear specimen used in the experimental work.…”

mentioning

confidence: 99%

The Effect of Fiber-Adhesive Composite on Bond Strength of Plastic Plates- Part IV: The Effect of Temperature on the Mechanical Behavior and Mechanical Properties

Noaman

2023

Preprint

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Composite truss core sandwich structures have the significant advantage in astronautic and aeronautic applications owing to their high specific stiffness and strength. In recent years, different composite sandwich panels have been designed, tested, and analyzed. The mechanical properties of composite materials may suffer when the material is exposed to high temperature, high humidity environments. Glass fiber reinforced plastics composite is extensively used as a structural material for pools, oil pipes and tanks because it has good corrosion resistance properties. In this work, the effect of temperature on PVC/PVC sandwich plates having 0.95 Wt.% glass fiber blended with different types of adhesives (epoxy, polyester, and polyvinyl chloride) is studied. Different temperatures (35 oC, 45 oC, 55 oC, 65 oC and 75 oC) as well as three times of exposure (2 hrs.,4 hrs. and 6 hrs.) is adopted. The mechanical properties such as tensile strength, ultimate strength, modulus of elasticity, energy to fracture, impact energy and adhesion shear at different temperatures are studied. The activation energy of PVC /PVC sandwich plates having glass fiber as reinforced material blended different adhesives was studied It has been found that the mechanical properties of PVC /PVC sandwich plates having 0.95 Wt.% glass fiber blended with different types of adhesives the mechanical properties are affected by temperature. In addition, it has been found that the activation energy of PVC /PVC sandwich plates having glass fiber as a reinforced material blended with polyvinyl acetate is the largest compared with epoxy and polyester.

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Investigation of mechanical properties of epoxy-containing Detda and Degba and graphene oxide nanosheet using molecular dynamics simulation

Cited by 13 publications

References 34 publications

Molecular Alignment-Mediated Stick–Slip Poiseuille Flow of Oil in Graphene Nanochannels

Molecular Alignment-Mediated Stick–Slip Poiseuille Flow of Oil in Graphene Nanochannels

Structure and properties of polymer/two-dimensional nanomaterials studied via molecular dynamics simulation: a review

The Effect of Fiber-Adhesive Composite on Bond Strength of Plastic Plates- Part IV: The Effect of Temperature on the Mechanical Behavior and Mechanical Properties

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