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.

Effect of temperature on properties of aluminum/single-walled carbon nanotube nanocomposite by molecular dynamics simulation

2019 ◽  
Vol 234 (2) ◽  
pp. 635-642 ◽  
Author(s):  
Mohsen Motamedi ◽  
AH Naghdi ◽  
SK Jalali
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Strain Curve ◽  
Dynamics Simulation ◽  
Effect Of Temperature ◽  
Metal Composite

Composite materials have become popular because of high mechanical properties and lightweight. Aluminum/carbon nanotube is one of the most important metal composite. In this research, mechanical properties of aluminum/carbon nanotube composite were obtained using molecular dynamics simulation. Then, effect of temperature on stress–strain curve of composite was studied. The results showed by increasing temperature, the Young’s modulus of composite was decreased. More specifically increasing the temperature from 150 K to 620 K, decrease the Young’s modulus to 11.7%. The ultimate stress of composite also decreased by increasing the temperature. A continuum model of composite was presented using finite element method. The results showed the role of carbon nanotube on strengthening of composite.

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 Investigation on the mechanical properties and fracture phenomenon of silicon doped graphene by molecular dynamics simulation

RSC Advances ◽  
2020 ◽  
Vol 10 (52) ◽  
pp. 31318-31332
Author(s):  
Md. Habibur Rahman ◽  
Shailee Mitra ◽  
Mohammad Motalab ◽  
Pritom Bose
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Young’S Modulus ◽  
Fracture Stress ◽  
Young's Modulus ◽  
Dynamics Simulation ◽  
Silicon Doping ◽  
Doped Graphene ◽  
Silicon Doped

Variations of fracture stress and Young’s modulus of graphene with the concentration of silicon doping.

Molecular Dynamics Simulation on the Tension Deformation of Carbon Nanotubes

2011 ◽  
Vol 697-698 ◽  
pp. 487-490
Author(s):  
M.Y. Zhou ◽  
Yan Ling Tian ◽  
Z. Ren ◽  
H.Y. Zheng ◽  
R.B. Wei
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Single Walled Carbon Nanotubes ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Multi Walled Carbon Nanotubes ◽  
Walled Carbon Nanotubes ◽  
The Relationship

Molecular dynamics (MD) simulations were used to investigate the elastic properties of carbon nanotubes (CNTs). Displacements were loaded to CNTs on the tension deformation simulations. In order to better understand the relationship between Young’s modulus and the structure of the CNTs, different chiralities and diameters were involved. It is found that the Young’s modulus will be no more sensitive as in the single-walled carbon nanotubes (SWCNTs) with increasing walls. The tension deformation results also indicate that SWCNTs have better elastic property compared to multi-walled carbon nanotubes (MWCNTs).

Investigating the Effect of Stone-Wales Defect on Young Modulus of Armchair Single Wall Carbon Nanotube Using Molecular Dynamics Simulation

2010 ◽  
Author(s):  
H. Rezaei Nejad ◽  
M. Ghasemi ◽  
A. Shahabi ◽  
S. M. Mirnouri Langroudi
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Young Modulus ◽  
Effective Elastic Modulus ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Fortran Code ◽  
Wales Defect

Effect of Stone-Wales percentage defect on effective elastic modulus of single-walled carbon nanotubes (SWCNT) is investigated. The Stone-Wales defect is a crystallographic defect that happens in nanotubes and is believed to affect the nanotubes mechanical properties. In order to calculate the mechanical properties of SWCNTs under axial tension, molecular dynamics (MD) simulations using the Morse potential is performed. An in house FORTRAN code is developed and utilized. The Young’s modulus of the perfect SWCNTs and those with different defect percentage is obtained using the classical elasticity theory. It is observed that for low percentage of defect (less than 8%) as the diameter increases the Young’s modulus of SWCNTs slightly increases. However, for high percentage of defect (more than 8%) as diameter increases the Young modulus clearly decreases.

Prediction of Young's Moduli of Low Dielectric Constant Materials by Atomistic Molecular Dynamics Simulation

2005 ◽  
Vol 891 ◽  
Author(s):  
Hyuk Soon Choi ◽  
Taebum Lee ◽  
Hyosug Lee ◽  
Jongseob Kim ◽  
Ki-Ha Hong ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Semiconductor Industry ◽  
Dielectric Materials ◽  
Dynamics Simulation ◽  
Experimental Measurements ◽  
Young’S Moduli

ABSTRACTThe interests of low-k dielectric materials to reduce capacitance in multilevel metal interconnects of integrated circuits are well known in the semiconductor industry. Mechanical properties of low-k film are currently the main issues. Improved hardness and modulus are desirable because, when building a multilayered stack and doing sequential processing, films go through chemical mechanical planarization. In this proceeding, we reports the Young's moduli of the typical low k materials, and the effects of various factors for Young's moduli of materials, such as, structures of precursors, density, and porosity. Using atomistic molecular dynamics simulation with experimental measurements, the Young's moduli of films of amorphous silicon oxide in which 25% of Si-O-Si chains were replaced by Si-(CH3 H3C)-Si, Si-CH2-Si, Si-(CH2)2-Si, Si-(CH2)3-Si, Si-(CH2)4-Si, Si-(CH2)6-Si, were measured and analyzed. The predicted trends of Young's moduli of films formed by above precursors are in good consistent with those observed from experiments. The Young's moduli of materials are largely dependent on the densities of materials. Young's modulus of material increases as the density of the material increases. The chemical properties, chain length, and connectivity of material take effects on the Young's modulus of material. Given the same densities of material the smaller number of cavities per unit volume the material has, the lower Young's modulus it shows. Based on the results, the method of predict mechanical properties of materials by the conjunction of basic experimental measurements and atomistic simulation will be discussed.

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 Effects of CNT Addition on Mechanical Properties, Electric Conductivity and Oxidation Resistance of Al2O3-TiC Composite

2013 ◽  
Vol 761 ◽  
pp. 83-86
Author(s):  
Hideaki Sano ◽  
Junichi Morisaki ◽  
Guo Bin Zheng ◽  
Yasuo Uchiyama
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Fracture Toughness ◽  
Flexural Strength ◽  
Electric Conductivity ◽  
Young’S Modulus ◽  
Oxidation Resistance ◽  
Young's Modulus ◽  
Tic Particle

Effects of carbon nanotubes (CNT) addition on mechanical properties, electric conductivity and oxidation resistance of CNT/Al2O3-TiC composite were investigated. It was found that flexural strength, Young’s modulus and fracture toughness of the composites were improved by addition of more than 2 vol%-CNT. In the composites with more than 3 vol%-CNT, the oxidation resistance of the composite was degraded. In comparison with Al2O3-26vol%TiC sample as TiC particle-percolated sample, the Al2O3-12vol%TiC-3vol%CNT sample, which is not TiC particle-percolated sample, shows almost the same mechanical properties and electric conductivity, and also shows thinner oxidized region after oxidation at 1200°C due to less TiC in the composite.

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