scholarly journals Analysis of Three-Phase Structure of Epoxy Resin/CNT/Graphene by Molecular Simulation

Polymers ◽  
2020 ◽  
Vol 12 (8) ◽  
pp. 1821
Author(s):  
Shun Naito ◽  
Jun Koyanagi ◽  
Takuji Komukai ◽  
Toshikazu Uno
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Fiber ◽  
Epoxy Resin ◽  
Interaction Energy ◽  
Phase Structure ◽  
Initial Position ◽  
Interaction Energies ◽  
Three Phase ◽  
Dynamics Models

In this study, the three-phase structure consisting of epoxy resin, carbon nanotubes (CNTs), and graphene, which is assumed to be the surface of carbon fiber, was simulated using molecular dynamics. Models in which the CNT number and initial position of CNT are varied were prepared in this study. Relaxation calculation for each three-phase model was implemented, and the movement of molecules was investigated. When CNTs are located between the graphene and epoxy at initial, how the epoxy approaches to graphene was discussed. Besides, interaction energies between CNT/graphene, CNT/epoxy, and graphene/epoxy were evaluated after relaxations. The value of the interaction energy between two individual molecules (epoxy resin and graphene, CNTs and graphene, epoxy resin and CNTs) among three-phase structure were obtained, respectively, and those mechanisms were discussed in this study.

Microstructure and Mechanical Property of Carbon Nanotube and Continuous Carbon Fiber Reinforced Epoxy Resin Matrix Composites

2006 ◽  
Vol 11-12 ◽  
pp. 517-520 ◽  
Author(s):  
Dong Lin Zhao ◽  
Ren Hai Qiao ◽  
Cheng Zhong Wang ◽  
Zeng Min Shen
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Carbon Fiber ◽  
Flexural Strength ◽  
Epoxy Resin ◽  
Resin Matrix ◽  
Internal Diameter ◽  
Matrix Composites ◽  
Epoxy Resin Matrix ◽  
Continuous Carbon Fiber

The carbon nanotubes (CNTs) were prepared by catalytic decompose of benzene using floating transition method at 1100-1200°C. Benzene was used as carbon source and ferrocene as catalyst with thiophene. The carbon nanotubes are straight with diameter 20-50 nm, internal diameter 10-30 nm and length 50-1000 μm. The carbon nanotube and continuous carbon fiber (T300) reinforced unidirectional epoxy resin matrix composites was fabricated. The volune fraction of continuous carbon fiber (first filler) in the composites without second filler (carbon nanotube) was 60%. The mechanical properties of the composites were investigated under bending, shear, and impact loading. The flexural strength and modulus of the composites increased firstly and then decreased with the increasing of carbon nanotube contents in epoxy resin matrix. The flexural strength of the composites reached the maximum value of 1780 MPa when the weight percent of carbon nanotube in epoxy resin matrix was 3%.

scholarly journals Zinc ion adsorption on carbon nanotubes in an aqueous solution

2012 ◽  
Vol 14 (3) ◽  
pp. 29-37 ◽  
Author(s):  
A. Ansari ◽  
M.A. Mehrabian ◽  
H. Hashemipour
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Adsorption Process ◽  
Electrostatic Force ◽  
Zinc Ion ◽  
Dynamics Simulation ◽  
Ion Adsorption ◽  
Zinc Ions ◽  
Interaction Energies ◽  
Water Layers

The literature devoted to numerical investigation of adsorption of heavy metal ions on carbon nanotubes is scarce. In this paper molecular dynamics is used to simulate the adsorption process and to investigate the effect of the infl uencing parameters on the rate of adsorption. The predictions of the molecular dynamics simulation show that the adsorption process is improved with increasing the temperature, pH of solution, the mass of nanotubes, and surface modifi cation of CNT using hydroxyl and carboxyl functional groups. The results predicted by the model are compared with the experimental results available in the literature; the close agreement validates the accuracy of the predictions. This study reveals that the water layers around the carbon nanotubes and the interaction energies play important roles in the adsorption process. The study also shows that electrostatic force controls the attraction of zinc ions on the nanotube sidewall.

scholarly journals Study on Strengthening Mechanism of Epoxy Resin/Rubber Concrete Interface by Molecular Dynamics Simulation

2022 ◽  
Vol 2022 ◽  
pp. 1-9
Author(s):  
Lijuan Li ◽  
Dajing Qin ◽  
Zhijun Xu ◽  
Yong Feng
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Epoxy Resin ◽  
Interaction Energy ◽  
Mean Square Displacement ◽  
Economic Benefits ◽  
Dynamics Simulation ◽  
Cement Matrix ◽  
Rubber Concrete ◽  
Concrete Interface

Rubber concrete has high environmental and economic benefits. However, the difference in the physical and chemical properties of the interface causes a weak interface between rubber and concrete, which limits the use of rubber concrete to a certain extent. Based on the macroexperiment of epoxy resin (EP) modified rubber concrete, from the nanoscale level, three interface models of Rh (natural rubber)/C-S-H, EP/C-S-H, and Rh/EP/C-S-H were constructed by molecular dynamics simulation to explore the interaction between epoxy resin and rubber cement-based interface and reveal its microreinforcement mechanism. The results of interaction energy, radial distribution function, and mean square displacement show that the addition of EP not only improves the interface interaction energy between Rh and C-S-H but also provides a large number of hydrogen bond donors and receptors, promotes the diffusion of Ca, and increases the adhesion between Rh and cement matrix. The results of the analysis of mechanical properties show that the elastic modulus of the rubber concrete interface model is improved and the interface properties are improved after adding EP.

scholarly journals Flame Retardancy of Carbon Nanotubes Reinforced Carbon Fiber/Epoxy Resin Composites

2019 ◽  
Vol 9 (16) ◽  
pp. 3275 ◽  
Author(s):  
Guo-qiang Chai ◽  
Guo-qing Zhu ◽  
Yunji Gao ◽  
Jinju Zhou ◽  
Shuai Gao
Keyword(s):  
Carbon Nanotubes ◽  
Thermal Stability ◽  
Carbon Fiber ◽  
Epoxy Resin ◽  
Flame Retardancy ◽  
High Performance ◽  
Decomposition Temperature ◽  
Cone Calorimetry ◽  
Initial Decomposition Temperature ◽  
Solution Blending

In order to study the effect of carbon nanotubes (CNTs) on the flame retardancy of carbon fiber (CF)/epoxy resin (EP) composites, CF/EP and CNTs/CF/EP composites were prepared by solution blending. The flame retardancy and thermal stability were studied by cone calorimetry and thermogravimetric analysis. It was found that CNTs and CF had a certain synergistic effect on improving flame retardancy and thermal stability of EP. The peak heat release rate of F7N7, which represents the EP composites with 0.7 wt % CF and 0.7 wt % CNTs, was minimal. The total smoke production of F5N5 which represents the EP composites with 0.5 wt % CF and 0.5 wt % CNTs was the smallest, which was decreased by 43.04% more than the EP. The initial decomposition temperature of F7N7 was about 14 °C higher than that of F7, and the mass loss at Tmax was greatly reduced. The apparent activation energy of F7N7 is 2.7 kJ·mol−1 more than EP. Finally, the tensile and flexural strength of the composites were also improved, so it could be applied to a high-performance matrix of CF/EP composites, which are usually used as the advanced composites in the aerospace field.

scholarly journals Quasi-Barrierless Submolecular Motion in Mechanically Interlocked Carbon Nanotubes

2020 ◽  
Author(s):  
Julia Villalva ◽  
Belén Nieto-Ortega ◽  
Manuel Melle-Franco ◽  
Emilio Pérez
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Interaction Energy ◽  
Density Functional ◽  
Room Temperature ◽  
Tight Binding ◽  
Energetic Cost ◽  
Activation Barriers ◽  
Different Types ◽  
Derivatives Of

We use mechanically interlocked rotaxane-type derivatives of SWNTs (MINTs) featuring four different types of macrocycles with significantly different affinities for the SWNT thread as models to study this problem. Using molecular dynamics, we find that there is no direct correlation between the interaction energy of the macrocycle with the SWNT and its ability to move along or around it. Density functional tight-binding calculations reveal small (<2.5 Kcal·mol-1) activation barriers, the height of which correlates with the commensurability of the aromatic moieties in the macrocycle with the SWNT. Our results show that macrocycles in MINTs rotate and translate freely around and along SWNTs at room temperature, with an energetic cost lower than the rotation around the C−C bond in ethane.

scholarly journals Characterization of the Epoxy Resin and Carbon Fiber Reinforced Plastic Stress-Strain State by Modified Carbon Nanotubes

2018 ◽  
Vol 20 (2) ◽  
pp. 137
Author(s):  
A. Yermakhanova ◽  
M. Ismailov
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Fiber ◽  
Plastic Strain ◽  
Epoxy Resin ◽  
Compression Strength ◽  
Carbon Fiber Reinforced Plastic ◽  
Fiber Reinforced ◽  
Fiber Reinforced Plastic ◽  
Reinforced Plastic ◽  
Carbon Fiber Reinforced

The epoxy resin in the form of Etal Inject-T compound, Sigratex KDK carbon fabric, Taunit-M carbon nanotubes conditionally named as CNT-1, as well as functionalized (modified) variety of them by grafting to the surface of new chemical groups: carboxylated ‒ CNT-2, carboxyl-hydroxylated ‒ CNT-3, amidated ‒ CNT-4 were used in the work. The experiments were performed on the compression strength and bending strength of the samples. The injection of CNT-1 into epoxy resin or carbon fiber reinforced plastic did not produce the hardening. The injection of 0.05% of CNT-2 into the epoxy resin had the following effect: there is no influence in the area of quasielastic strains, the hardening was up to 25% in the areas of plastic and elastic-plastic strain. The injection of 0.15% of functionalized carbon nanotubes into the carbon fiber reinforced plastic produced the hardening for compression with CNT-2 ‒ 6%, CNT-3 ‒ 12%, CNT-4 – 17%, for bending – CNT-2 – 44%, CNT-3 – 59%, CNT-4 – 132%. It is established that with an increase in the strain rate of epoxy resin from 1 to 5 mm/min the areas of plastic and elastic-plastic strain gradually are reduced, there is only quasielastic strain with brittle fracture at 20 mm/ min, this value can be accepted as its strength characteristic. With an increase in the strain rate of carbon fiber reinforced plastic from 1 to 20 mm/min the compression strength gradually increases from 398 MPa to 425 MPa, and then stabilizes.

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