Multiscale modeling of unidirectional composites with interfacial debonding using molecular dynamics and micromechanics

2021 ◽  
pp. 108893
Author(s):  
Danhui Yang ◽  
Yu Sun ◽  
Zhibo Yang ◽  
Xuefeng Chen ◽  
Chenxi Wang
Keyword(s):  
Molecular Dynamics ◽  
Multiscale Modeling ◽  
Interfacial Debonding ◽  
Unidirectional Composites

Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

RSC Advances ◽  
2014 ◽  
Vol 4 (97) ◽  
pp. 54447-54453 ◽  
Author(s):  
Md Bin Yeamin ◽  
N. Faginas-Lago ◽  
M. Albertí ◽  
I. G. Cuesta ◽  
J. Sánchez-Marín ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dft Calculations ◽  
Modeling And Simulation ◽  
Molecular Dynamics Simulations ◽  
Multiscale Modeling ◽  
Molecular Hydrogen ◽  
Hydrogen Adsorption ◽  
Multi Scale ◽  
Dynamics Simulations

Multiscale modeling and simulation (MMS) combining B97-D/TZV2P DFT calculations and molecular dynamics simulations are performed to investigate the adsorption of hydrogen over coronene as a model of graphene.

Multiscale Modeling of PEEK Using Reactive Molecular Dynamics and Micromechanics

2018 ◽  
Author(s):  
W. A. Pisani ◽  
M. Radue ◽  
S. Chinkanjanarot ◽  
B. A. Bednarcyk ◽  
E. J. Pineda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Multiscale Modeling ◽  
Reactive Molecular Dynamics
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