scholarly journals Multiscale modeling of dislocation-precipitate interactions in Fe: From molecular dynamics to discrete dislocations

2016 ◽  
Vol 93 (1) ◽  
Author(s):  
Arttu Lehtinen ◽  
Fredric Granberg ◽  
Lasse Laurson ◽  
Kai Nordlund ◽  
Mikko J. Alava
Keyword(s):  
Molecular Dynamics ◽  
Multiscale Modeling ◽  
Discrete Dislocations

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

TOWARD MULTISCALE MODELING OF WAVE PROPAGATION IN ARTERIES

2016 ◽  
Vol 16 (03) ◽  
pp. 1650027 ◽  
Author(s):  
RYAN RAUSTIN ◽  
HADI MOHAMMADI
Keyword(s):  
Molecular Dynamics ◽  
Wave Propagation ◽  
Multiscale Modeling ◽  
Cell Mechanics ◽  
Mechanical Stability ◽  
Numerical Technique ◽  
Multiscale Method ◽  
Mechanical Wave ◽  
Fe Method ◽  
Human Arteries

In this study, we apply a novel numerical technique for modeling the propagation of mechanical wave in the human arteries using the multiscale method. We define a particle region characterized by molecular dynamics (MD) method which is surrounded by a continuous region characterized by a finite element (FE) method. The interface between the two models are defined so as to minimize spurious reflections at the interface. This is a preliminary work for the modeling of the mechanical stability of atherosclerosis plaques using multiscale method. The model offered has extensive application in cell mechanics.

scholarly journals Characterizing the structural ensemble of γ-secretase using a multiscale molecular dynamics approach

2017 ◽  
Vol 8 (8) ◽  
pp. 5576-5584 ◽  
Author(s):  
Rodrigo Aguayo-Ortiz ◽  
Cecilia Chávez-García ◽  
John E. Straub ◽  
Laura Dominguez
Keyword(s):  
Molecular Dynamics ◽  
Multiscale Modeling ◽  
Activation Mechanism ◽  
Structure And Dynamics ◽  
Modeling Approach ◽  
Structural Ensemble

Employing a multiscale modeling approach, we characterized the structure and dynamics of the γ-secretase complex to elucidate its activation mechanism.

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