scholarly journals Molecular dynamics study on the reinforcing effect of incorporation of graphene/carbon nanotubes on the mechanical properties of swelling rubber

2021 ◽  
Vol 102 ◽  
pp. 107337
Author(s):  
Bin Yang ◽  
Shijie Wang ◽  
Zhaobo Song ◽  
Lingfeng Liu ◽  
Hualei Li ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Reinforcing Effect

scholarly journals Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study

MRS Advances ◽  
2018 ◽  
Vol 3 (1-2) ◽  
pp. 97-102 ◽  
Author(s):  
J. M. de Sousa ◽  
A. L. Aguiar ◽  
E. C. Girão ◽  
Alexandre F. Fonseca ◽  
A. G. Souza Filho ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Elastic Behavior ◽  
Fracture Patterns ◽  
Nanostructured Systems ◽  
Reaxff Force Field ◽  
Dynamics Simulations ◽  
Different Diameters ◽  
Graphene Membranes

ABSTRACTThe study of the mechanical properties of nanostructured systems has gained importance in theoretical and experimental research in recent years. Carbon nanotubes (CNTs) are one of the strongest nanomaterials found in nature, with Young’s Modulus (EY) in the order 1.25 TPa. One interesting question is about the possibility of generating new nanostructures with 1D symmetry and with similar and/or superior CNT properties. In this work, we present a study on the dynamical, structural, mechanical properties, fracture patterns and EY values for one class of these structures, the so-called pentagraphene nanotubes (PGNTs). These tubes are formed rolling up pentagraphene membranes (which are quasi-bidimensional structures formed by densely compacted pentagons of carbon atoms in sp3 and sp2 hybridized states) in the same form that CNTs are formed from rolling up graphene membranes. We carried out fully atomistic molecular dynamics simulations using the ReaxFF force field. We have considered zigzag-like and armchair-like PGNTs of different diameters. Our results show that PGNTs present EY ∼ 800 GPa with distinct elastic behavior in relation to CNTs, mainly associated with mechanical failure, chirality dependent fracture patterns and extensive structural reconstructions.

scholarly journals Mechanical Properties of C3N Nanotubes from Molecular Dynamics Simulation Studies

Nanomaterials ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 894 ◽  
Author(s):  
Azam Salmankhani ◽  
Zohre Karami ◽  
Amin Hamed Mashhadzadeh ◽  
Mohammad Reza Saeb ◽  
Vanessa Fierro ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Different Types ◽  
Carbon Based Nanomaterials ◽  
C60 Fullerenes ◽  
Carbon Based

Although the properties of carbon nanotubes (CNTs) are very well-known and are still extensively studied, a thorough understanding of other carbon-based nanomaterials such as C3N nanotubes (C3NNTs) is still missing. In this article, we used molecular dynamics simulation to investigate the effects of parameters such as chirality, diameter, number of walls, and temperature on the mechanical properties of C3N nanotubes, C3N nanobuds, and C3NNTs with various kinds of defects. We also modeled and tested the corresponding CNTs to validate the results and understand how replacing one C atom of CNT by one N atom affects the properties. Our results demonstrate that the Young’s modulus of single-walled C3NNTs (SWC3NNTs) increased with diameter, irrespective of the chirality, and was higher in armchair SWC3NNTs than in zigzag ones, unlike double-walled C3NNTs. Besides, adding a second and then a third wall to SWC3NNTs significantly improved their properties. In contrast, the properties of C3N nanobuds produced by attaching an increasing number of C60 fullerenes gradually decreased. Moreover, considering C3NNTs with different types of defects revealed that two-atom vacancies resulted in the greatest reduction of all the properties studied, while Stone–Wales defects had the lowest effect on them.

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.

Mechanical Properties of Functionalized Carbon Nanotube as Reinforcements

2012 ◽  
Vol 583 ◽  
pp. 22-26 ◽  
Author(s):  
Cui Cui Ling ◽  
Qing Zhong Xue ◽  
Xiao Yan Zhou
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Binding Energy ◽  
Functional Groups ◽  
Functional Group ◽  
Young Modulus ◽  
Electrostatic Energy ◽  
Walled Cnts

The effects of functional groups and degree of functionalization on the young modulus of carbon nanotubes (CNTs) are investigated through molecular dynamics and molecular mechanics simulations. It is found that young’s modulus depends greatly on the functional groups and degree of functionalization. The results show that the fluorine (-F) can replace the hydrogen, and young modulus of sing-walled CNTs (SWNT) modified by -F functional group can inherit the mechanical properties of intrinsic SWNT. The binding energy between functional groups and SWNT, and electrostatic energy among the functional groups are mainly responsible for these findings. These characteristics rival those of SWNT modified by hydrogen allow one to consider SWNT modified by -F functional group for a range of technologies, in particular require better inertness and stability than unachievable for the compound.

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.

Sign in / Sign up

Export Citation Format

Share Document