Effect of chain composition on the mechanical response of structural gel: A molecular dynamics simulation

Polymer ◽  
2014 ◽  
Vol 55 (17) ◽  
pp. 4538-4545 ◽  
Author(s):  
Cui-Liu Fu ◽  
Xue-Zhi Jia ◽  
Zhao-Yan Sun ◽  
Li-Jia An
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Mechanical Response ◽  
Dynamics Simulation ◽  
Chain Composition

scholarly journals Interaction Between Edge Dislocation and Single-Layered Graphene in Aluminum Matrix Investigated by Molecular Dynamics Simulation

2022 ◽  
Vol 2152 (1) ◽  
pp. 012034
Author(s):  
Liu Chen ◽  
Zhencheng Li ◽  
Sai Xu ◽  
Aixue Sha
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Mechanical Response ◽  
Aluminum Matrix ◽  
Shear Plane ◽  
Computational Method ◽  
Dynamics Simulation ◽  
Size Dependent ◽  
Graphene Interface ◽  
Dislocation Movement

Abstract The influence of graphene on dislocation movement and subsequent mechanical response of aluminum is investigated by the computational method of molecular dynamics simulation. A Lennard–Jones potential describing Al-C interaction was obtained through ab initio calculation. It was observed that the 2D graphene could reinforce Al matrix similar to the traditional Orowan mechanism. The Al/graphene interface first attract the gliding dislocation to reduce the system energy, which is unlike the grain boundary to repel gliding dislocations through pile-up mechanism. With the increase of stress, dislocation attracted and trapped at the front of graphene could glide along the interface and finally bypass it through climbing when graphene is orientated out of the shear plane. In addition, the strengthening ability of graphene is size dependent, showing a linear relationship between strength increment and graphene size.

Molecular dynamics simulation of thermo-mechanical behaviour of elastomer cross-linked via multifunctional zwitterions

2019 ◽  
Vol 21 (38) ◽  
pp. 21615-21625 ◽  
Author(s):  
Naveed Athir ◽  
Ling Shi ◽  
Sayyed Asim Ali Shah ◽  
Zhiyu Zhang ◽  
Jue Cheng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Mechanical Behaviour ◽  
Mechanical Response ◽  
Polymer Chains ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Dynamics Simulations

Coarse-grained (CG) molecular dynamics simulations have been employed to study the thermo-mechanical response of a physically cross-linked network composed of zwitterionic moieties and fully flexible elastomeric polymer chains.

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