scholarly journals Modeling the Mechanical Properties of Functionalized Carbon Nanotubes and Their Composites: Design at the Atomic Level

2014 ◽  
Vol 2014 ◽  
pp. 1-8 ◽  
Author(s):  
Qing-Sheng Yang ◽  
Bing-Qi Li ◽  
Xiao-Qiao He ◽  
Yiu-Wing Mai
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Tensile Strength ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Atomic Level ◽  
Functionalized Carbon Nanotubes ◽  
Buckling Stress ◽  
Compressive Buckling

This investigation focuses on the design of functionalization configuration at the atomic level to determine the influence of atomic structure on the mechanical properties of functionalized carbon nanotubes (F-CNTs) and their composites. Tension and compressive buckling behaviors of different configurations of CNTs functionalized by H atoms are studied by a molecular dynamics (MD) method. It is shown that H-atom functionalization reduces Young’s modulus of CNTs, but Young’s modulus is not sensitive to the functionalization configuration. The configuration does, however, affect the tensile strength and critical buckling stress of CNTs. Further, the stress-strain relations of composites reinforced by nonfunctionalized and various functionalized CNTs are analyzed.

scholarly journals Effective reinforcements for thermoplastics based on carbon nanotubes of oil fly ash

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Numan Salah ◽  
Abdulrahman Muhammad Alfawzan ◽  
Abdu Saeed ◽  
Ahmed Alshahrie ◽  
Waleed Allafi
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Tensile Strength ◽  
Fly Ash ◽  
Young’S Modulus ◽  
Raw Materials ◽  
Young's Modulus ◽  
Weight Fraction ◽  
Low Weight ◽  
Oil Fly Ash

AbstractCarbon nanotubes (CNTs) are widely investigated for preparing polymer nanocomposites, owing to their unique mechanical properties. However, dispersing CNTs uniformly in a polymer matrix and controlling their entanglement/agglomeration are still big technical challenges to be overcome. The costs of their raw materials and production are also still high. In this work, we propose the use of CNTs grown on oil fly ash to solve these issues. The CNTs of oil fly ash were evaluated as reinforcing materials for some common thermoplastics. High-density polyethylene (HDPE) was mainly reinforced with various weight fractions of CNTs. Xylene was used as a solvent to dissolve HDPE and to uniformly disperse the CNTs. Significantly enhanced mechanical properties of HDPE reinforced at a low weight fraction of these CNTs (1–2 wt.%), mainly the tensile strength, Young’s modulus, stiffness, and hardness, were observed. The tensile strength and Young’s modulus were enhanced by ~20 and 38%, respectively. Moreover, the nanoindentation results were found to be in support to these findings. Polycarbonate, polypropylene, and polystyrene were also preliminarily evaluated after reinforcement with 1 wt.% CNTs. The tensile strength and Young’s Modulus were increased after reinforcement with CNTs. These results demonstrate that the CNTs of the solid waste, oil fly ash, might serve as an appropriate reinforcing material for different thermoplastics polymers.

scholarly journals The improvement of mechanical properties of conventional concretes using carbon nanoparticles using molecular dynamics simulation

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Liang Zhao ◽  
Mahyuddin K. M. Nasution ◽  
Maboud Hekmatifar ◽  
Roozbeh Sabetvand ◽  
Pavel Kamenskov ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Mechanical Behavior ◽  
Young’S Modulus ◽  
Carbon Nanoparticles ◽  
Young's Modulus ◽  
Dynamics Simulation ◽  
Matrix Structure ◽  
Concrete Matrix

AbstractIn the present study, the improvement of mechanical properties of conventional concretes using carbon nanoparticles is investigated. More precisely, carbon nanotubes are added to a pristine concrete matrix, and the mechanical properties of the resulting structure are investigated using the molecular dynamics (MD) method. Some parameters such as the mechanical behavior of the concrete matrix structure, the validation of the computational method, and the mechanical behavior of the concrete matrix structure with carbon nanotube are also examined. Also, physical quantities such as a stress–strain diagram, Poisson's coefficient, Young's modulus, and final strength are calculated and reported for atomic samples under external tension. From a numerical point of view, the quantities of Young's modulus and final strength are converged to 35 GPa and 35.38 MPa after the completion of computer simulations. This indicates the appropriate effect of carbon nanotubes in improving the mechanical behavior of concrete and the efficiency of molecular dynamics method in expressing the mechanical behavior of atomic structures such as concrete, carbon nanotubes and composite structures derived from raw materials is expressed that can be considered in industrial and construction cases.

Structural instability and mechanical properties of MoS2toroidal nanostructures

2015 ◽  
Vol 17 (48) ◽  
pp. 32425-32435 ◽  
Author(s):  
Jianyang Wu ◽  
Gaosheng Nie ◽  
Jun Xu ◽  
Jianying He ◽  
Qingchi Xu ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Tensile Strength ◽  
Young’S Modulus ◽  
Structural Stability ◽  
Md Simulation ◽  
Young's Modulus ◽  
Hierarchical Structures ◽  
Structural Instability ◽  
High Tensile Strength

Classic molecular dynamics (MD) simulation of hypothetical MoS2NT nanorings and their woven hierarchical structures shows a strong dimension-dependent structural stability, and reveals that the hierarchical structures with 4-in-1 weaves exhibit high tensile strength and Young's modulus.

Mechanical Properties and Applications of Carbon Nanotubes

2011 ◽  
Vol 295-297 ◽  
pp. 1516-1521 ◽  
Author(s):  
Li Bao An ◽  
Li Jia Feng ◽  
Chun Guang Lu
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Tensile Strength ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Experimental Measurements ◽  
Reinforced Composites ◽  
Mechanical Behaviors ◽  
Theoretical Predictions

This paper presents a review of current research, both theoretical predictions and experimental measurements, on the mechanical properties of carbon nanotubes (CNTs). The emphasis has been given to the tensile strength and Young’s modulus. Deformabilities including buckling, bending, and twisting are also examined. The predicted and measured values of mechanical behaviors of CNTs are compared and an analysis on the variation of the values is made. The challenges facing the research of mechanical properties of CNTs are stated. CNT reinforced composites are involved as well in the paper. A thorough understanding of the properties of CNTs helps exploring full applications of this unique group of materials.

scholarly journals Effects of temperature and intrinsic structural defects on mechanical properties and thermal conductivities of InSe monolayers

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Van-Trung Pham ◽  
Te-Hua Fang
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Tensile Strength ◽  
Young’S Modulus ◽  
Fracture Strain ◽  
Young's Modulus ◽  
Vacancy Defect ◽  
Structural Defects ◽  
Effects Of Temperature ◽  
Dynamics Simulations

Abstract We conduct molecular dynamics simulations to study the mechanical and thermal properties of monolayer indium selenide (InSe) sheets. The influences of temperature, intrinsic structural defect on the tensile properties were assessed by tensile strength, fracture strain, and Young’s modulus. We found that the tensile strength, fracture strain, and Young’s modulus reduce as increasing temperature. The results also indicate that with the existence of defects, the stress is concentrated at the region around the vacancy leading to the easier destruction. Therefore, the mechanical properties were considerably decreased with intrinsic structural defects. Moreover, Young’s modulus is isotropy in both zigzag and armchair directions. The point defect almost has no influence on Young’s modulus but it strongly influences the ultimate strength and fracture strain. Besides, the effects of temperature, length size, vacancy defect on thermal conductivity (κ) of monolayer InSe sheets were also studied by using none-equilibrium molecular dynamics simulations. The κ significantly arises as increasing the length of InSe sheets. The κ of monolayer InSe with infinite length at 300 K in armchair direction is 46.18 W/m K, while in zigzag direction is 45.87 W/m K. The difference of κ values in both directions is very small, indicating the isotropic properties in thermal conduction of this material. The κ decrease as increasing the temperature. The κ goes down with the number of atoms vacancy defect increases.

scholarly journals Molecular Dynamics Study on the Effect of Temperature on the Tensile Properties of Single-Walled Carbon Nanotubes with a Ni-Coating

2015 ◽  
Vol 2015 ◽  
pp. 1-7 ◽  
Author(s):  
Fulong Zhu ◽  
Hengyou Liao ◽  
Kai Tang ◽  
Youkai Chen ◽  
Sheng Liu
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Single Walled Carbon Nanotubes ◽  
Effect Of Temperature ◽  
Single Walled Carbon ◽  
Different Temperatures ◽  
Walled Carbon Nanotubes

The effect of temperature on the tensile behavior of the armchair (6, 6) single-walled carbon nanotubes with a Ni-coating (SWCNT-Ni) was investigated using molecular dynamics (MD) methods. The mechanical properties of SWCNT-Ni and SWCNT were calculated and analyzed at different temperatures in the range from 220 K to 1200 K. From the MD results, temperature was determined to be the crucial factor affecting the mechanical properties of SWCNT-Ni and SWCNT. After coating nickel atoms onto the surface of a SWCNT, the Young’s modulus, tensile strength, and tensile failure strain of SWCNT were greatly reduced with temperature rising, indicating that the nickel atoms on the surface of SWCNT degrade its mechanical properties. However, at high temperature, the Young’s modulus of both the SWCNT and the SWCNT-Ni exhibited significantly greater temperature sensitivity than at low temperatures, as the mechanical properties of SWCNT-Ni were primarily dominated by temperature and C-Ni interactions. During these stretching processes at different temperatures, the nickel atoms on the surface of SWCNT-Ni could obtain the amount of energy sufficient to break the C-C bonds as the temperature increases.

scholarly journals STRUCTURE AND MECHANICAL PROPERTIES OF POLYMERIC COMPOSITES WITH CARBON NANOTUBES

2019 ◽  
Vol 3 ◽  
pp. 48 ◽  
Author(s):  
Konstantin Gusev ◽  
Vjaceslavs Gerbreders ◽  
Andrejs Ogurcovs ◽  
Vladimir Solovyev
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Tensile Strength ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Polymeric Composite ◽  
Polymeric Composites ◽  
Single Wall Carbon Nanotubes ◽  
Experimental Investigations ◽  
Intimate Contact

Experimental investigations of single-wall carbon nanotubes (CNT) effect on the mechanical properties of polymeric composite materials based on epoxy matrix have been carried out. It has been found that addition of CNT at low concentration dramatically increases tensile strength (20 – 30 per cent growth) and Young’s modulus of the samples under study. Structure of polymeric composites with CNT was characterized by atomic force microscopy (AFM) and scanning electron microscopy (SEM). AFM images of the samples under study confirm strong interaction between polymeric matrix and nano-additives, demonstrating intimate contact between CNT and epoxy surroundings which is of great importance for composite material reinforcement. Dependences of tensile strength and those of Young’s modulus on CNT concentration are discussed using micromechanics models for nanocomposites.

A molecular dynamics study on thermal and mechanical properties of graphene–paraffin nanocomposites

RSC Advances ◽  
2015 ◽  
Vol 5 (101) ◽  
pp. 82638-82644 ◽  
Author(s):  
Yu Wang ◽  
Chunhui Yang ◽  
Yuan Cheng ◽  
Yingyan Zhang
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Tensile Strength ◽  
Young’S Modulus ◽  
Thermal Transport ◽  
Young's Modulus ◽  
Thermal And Mechanical Properties

Hydrogenation enhances thermal transport across graphene–paraffin interfaces, but it deteriorates the Young’s modulus and tensile strength of the composites.

Thermoplastic Elastomer Nanocomposites of Polypropylene/Ethylene Octene Copolymer/Carbon Nanotubes

2012 ◽  
Vol 488-489 ◽  
pp. 691-695
Author(s):  
Saowaroj Chuayjuljit ◽  
Thitima Rupunt
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Thermal Stability ◽  
Tensile Strength ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Thermoplastic Elastomer ◽  
Elongation At Break ◽  
Ethylene Octene Copolymer ◽  
Thermal Stability Of

The focus of this study is to investigate the influences of ethylene octene copolymer (EOC) and carbon nanotubes (CNTs) on the mechanical properties (tensile and flexural properties) and thermal stability of polypropylene (PP)-based thermoplastic elastomer nanocomposites. The PP/EOC blends were prepared at two different weight ratios, 80/20 and 70/30 (w/w) PP/EOC, and each blend was compounded with a very low loading of CNTs (0.5-2 parts by weight per hundred of the PP/EOC resin). Both PP/EOC blends exhibited a higher elongation at break but a lower tensile strength, Young’s modulus and flexural strength as compared with those of the neat PP. However, the addition of CNTs caused a slightly change in the tensile strength and flexural strength but a more significant change in the Young’s modulus and elongation at break. The Young’s modulus and elongation at break of the PP/EOC blends were improved by filling with the appropriate loading of the CNTs. Thus, the combined use of EOC and CNTs can provide the balanced mechanical properties to the PP. Moreover, thermogravimetric analysis showed an improvement in the thermal stability of PP by the presence of both EOC and CNTs.

scholarly journals Molecular Dynamics Simulations of the Tensile Mechanical Responses of Selective Laser-Melted Aluminum with Different Crystalline Forms

Crystals ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1388
Author(s):  
Qiang Zeng ◽  
Lijuan Wang ◽  
Wugui Jiang
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Tensile Strength ◽  
Young’S Modulus ◽  
Grain Orientation ◽  
Young's Modulus ◽  
Deformation Mechanisms ◽  
Dislocation Slip ◽  
Columnar Grains ◽  
Columnar Grain

The mechanical deformation of cellular structures in the selective laser melting (SLM) of aluminum was investigated by performing a series of molecular dynamics (MD) simulations of uniaxial tension tests. The effects of crystalline form, temperature, and grain orientation of columnar grains on the mechanical properties of SLM aluminum were examined. The MD results showed that the tensile strength of SLM aluminum with columnar grains at different temperatures was lower than that of single-crystal aluminum, but greater than that of aluminum with equiaxed grains. The tensile strength and Young’s modulus both decreased approximately linearly upon increasing the temperature. The deformation mechanisms of equiaxed and columnar grains included dislocation slip, grain boundary migration, and torsion, while the deformation mechanisms of single crystals included stacking fault formation and amorphization. Finally, the influence of the columnar grain orientation on the mechanical properties was studied, and it was found that the Young’s modulus was almost independent of the grain orientation. The tensile strength was greatly affected by the columnar grain orientation. Reasonable control of the grain orientation can improve the tensile strength of SLM aluminum.

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