scholarly journals Reactive Molecular Dynamics Simulations to Understand Mechanical Response of Thaumasite under Temperature and Strain Rate Effects

2017 ◽  
Vol 121 (24) ◽  
pp. 4688-4697 ◽  
Author(s):  
Shahin Hajilar ◽  
Behrouz Shafei ◽  
Tao Cheng ◽  
Andres Jaramillo-Botero
Keyword(s):  
Molecular Dynamics ◽  
Strain Rate ◽  
Molecular Dynamics Simulations ◽  
Mechanical Response ◽  
Strain Rate Effects ◽  
Reactive Molecular Dynamics ◽  
Rate Effects ◽  
Dynamics Simulations

Mechanical Response of Nano-Porous Copper under Different Temperature and Strain Rate through Molecular Dynamics Simulations

2018 ◽  
Vol 933 ◽  
pp. 297-303
Author(s):  
Si Yu Wei ◽  
Chang Wei Yao ◽  
Lei Wang ◽  
Dong Hui Yang
Keyword(s):  
Molecular Dynamics ◽  
Strain Rate ◽  
Molecular Dynamics Simulations ◽  
Strain Energy ◽  
Mechanical Response ◽  
Effect Of Temperature ◽  
Simple Description ◽  
Nanoporous Copper ◽  
Nanoporous Metals ◽  
Dynamics Simulations

As a type of nanostructured material with nanosized porosity and ultrahigh specific surface area, nanoporous metals attract much attention in both industrial and theoretical fields. Through molecular dynamics simulations, the strain energy of nanoporous copper is investigated with special consideration on the effect of temperature and strain rate. First, with the variation of temperature and strain rate, the change of both stress and strain energy is plotted. Dislocation movement and structural response of nanoporous copper are explored in different stages of strain. Secondly, yield points under different conditions are analyzed to demonstrate the super plasticity of nanoporous copper. It is interesting that critical points appears. Based on above mentioned investigation, it is expected to provide a simple description on mechanical property and performance of nanoporous metals.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

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