scholarly journals Tunable Mechanical Behavior of Carbon Nanoscroll Crystals Under Uniaxial Lateral Compression

2013 ◽  
Vol 81 (2) ◽  
Author(s):  
Xinghua Shi ◽  
Qifang Yin ◽  
Nicola M. Pugno ◽  
Huajian Gao
Keyword(s):  
Molecular Dynamics ◽  
Mechanical Behavior ◽  
Artificial Muscles ◽  
Lateral Compression ◽  
Compression Behavior ◽  
Model Predictions ◽  
Absorbing Materials ◽  
Carbon Nanoscrolls ◽  
Dynamics Simulations ◽  
Energy Absorbing

A theoretical model is developed to investigate the mechanical behavior of closely packed carbon nanoscrolls (CNSs), the so-called CNS crystals, subjected to uniaxial lateral compression/decompression. Molecular dynamics simulations are performed to verify the model predictions. It is shown that the compression behavior of a CNS crystal can exhibit strong hysteresis that may be tuned by an applied electric field. The present study demonstrates the potential of CNSs for applications in energy-absorbing materials as well as nanodevices, such as artificial muscles, where reversible and controllable volumetric deformations are desired.

scholarly journals Molecular dynamics simulations of the mechanical behavior of alumina coated aluminum nanowires under tension and compression

RSC Advances ◽  
2020 ◽  
Vol 10 (24) ◽  
pp. 14353-14359
Author(s):  
Yudi Rosandi ◽  
Hoang-Thien Luu ◽  
Herbert M. Urbassek ◽  
Nina Gunkelmann
Keyword(s):  
Molecular Dynamics ◽  
Mechanical Behavior ◽  
Molecular Dynamics Simulations ◽  
Alumina Coatings ◽  
Tension And Compression ◽  
Dynamics Simulations

Alumina coatings increase the ductility of aluminum nanowires by reorganization of the Al–O layer and stabilization of bonds.

Hydrogen Storage in Carbon Nanoscrolls: A Molecular Dynamics Study

2005 ◽  
Vol 885 ◽  
Author(s):  
Vitor Coluci ◽  
Scheila F. Braga ◽  
Ray H. Baughman ◽  
Douglas S. Galvão
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Adsorption ◽  
Hydrogen Uptake ◽  
Internal Cavity ◽  
Multiwalled Carbon ◽  
Graphene Layers ◽  
Hydrogen Molecules ◽  
Carbon Nanoscrolls ◽  
Dynamics Simulations ◽  
Uptake Mechanisms

ABSTRACTWe carried out molecular dynamics simulations with Tersoff-Brenner potentials in order to investigate the hydrogen uptake mechanisms and storage capacity of carbon nanoscrolls (CNSs). CNSs are jelly roll-like structures formed by wrapping graphene layers. Interlayer adsorption is an option for this material, which does not exist for single and multiwalled carbon nanotubes. We analyzed the processes of hydrogen physisorption and uptake mechanisms. We observed incorporation of hydrogen molecules in both external and internal scroll surfaces. Insertion in the internal cavity and between the scroll layers is responsible for 40% of the total hydrogen adsorption at 77 K.

Modelling the Mechanical Behavior of Polymer-Based Nanocomposites

2012 ◽  
Vol 730-732 ◽  
pp. 543-548
Author(s):  
Alexandre Correia ◽  
S. Mohsen Valashani ◽  
Francisco Pires ◽  
Ricardo Simões
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Aspect Ratio ◽  
Mechanical Behavior ◽  
Molecular Dynamics Simulations ◽  
Initial Orientation ◽  
Fiber Concentration ◽  
Experimental Knowledge ◽  
Dynamics Simulations ◽  
Two Parameters

Molecular dynamics simulations were employed to analyze the mechanical properties of polymer-based nanocomposites with varying nanofiber network parameters. The study was focused on nanofiber aspect ratio, concentration and initial orientation. The reinforcing phase affects the behavior of the polymeric nanocomposite. Simulations have shown that the fiber concentration has a significant effect on the properties, with higher loadings resulting in higher stress levels and higher stiffness, matching the general behavior from experimental knowledge in this field. The results also indicate that, within the studied range, the observed effect of the aspect ratio and initial orientation is smaller than that of the concentration, and that these two parameters are interrelated.

Transportation of Hydrogen Molecules Enabled by Tortional Buckling Instability of Carbon Nanoscrolls

2013 ◽  
Vol 1505 ◽  
Author(s):  
Yinjun Huang ◽  
Teng Li
Keyword(s):  
Molecular Dynamics ◽  
Potential Application ◽  
High Efficacy ◽  
Torsional Buckling ◽  
Buckling Instability ◽  
Loading Rates ◽  
Hydrogen Molecules ◽  
Carbon Nanoscrolls ◽  
Dynamics Simulations ◽  
Shed Light

ABSTRACTUsing molecular dynamics simulations, we demonstrate a transportation mechanism of hydrogen molecules enabled by the torsional buckling instability of carbon nanoscrolls. The transportation mechanism is shown to be of high efficacy and robust over a range of loading rates. The findings shed light on potential application of carbon nanoscroll based hydrogen storage.

scholarly journals Pressure-induced amorphization in the nanoindentation of single crystalline silicon

RSC Advances ◽  
2017 ◽  
Vol 7 (3) ◽  
pp. 1357-1362 ◽  
Author(s):  
Jing Han ◽  
Song Xu ◽  
Jiapeng Sun ◽  
Liang Fang ◽  
Hua Zhu
Keyword(s):  
Molecular Dynamics ◽  
Phase Transformation ◽  
Mechanical Behavior ◽  
Molecular Dynamics Simulations ◽  
Silicon Surface ◽  
Large Scale ◽  
Crystalline Silicon ◽  
Single Crystalline Silicon ◽  
Single Crystalline ◽  
Dynamics Simulations

Large-scale molecular dynamics simulations of nanoindentation on a (100) oriented silicon surface were performed to investigate the mechanical behavior and phase transformation of single crystalline silicon.

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