What is so exciting about non-linear viscous flow in glass, molecular dynamics simulations of brittle fracture and semiconductor–glass quantum composites

1998 ◽  
Vol 239 (1-3) ◽  
pp. 1-15 ◽  
Author(s):  
Joseph H. Simmons
Keyword(s):  
Molecular Dynamics ◽  
Brittle Fracture ◽  
Viscous Flow ◽  
Molecular Dynamics Simulations ◽  
Non Linear ◽  
Dynamics Simulations

Molecular dynamics simulations of atomic-level brittle fracture mechanisms in amorphous silica

2007 ◽  
Vol 42 (12) ◽  
pp. 4159-4169 ◽  
Author(s):  
Krishna Muralidharan ◽  
Ki-Dong Oh ◽  
P. A. Deymier ◽  
K. Runge ◽  
J. H. Simmons
Keyword(s):  
Molecular Dynamics ◽  
Brittle Fracture ◽  
Molecular Dynamics Simulations ◽  
Amorphous Silica ◽  
Atomic Level ◽  
Fracture Mechanisms ◽  
Dynamics Simulations

Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface

2019 ◽  
Vol 21 (40) ◽  
pp. 22188-22202 ◽  
Author(s):  
Simone Pezzotti ◽  
Daria Ruth Galimberti ◽  
Marie-Pierre Gaigeot
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Water Interface ◽  
Non Linear ◽  
Dynamics Simulations ◽  
Aqueous Silica

Through the prism of the rather controversial and elusive silica/water interface, ab initio DFT-based molecular dynamics simulations of the structure and non-linear SFG spectroscopy of the interface are analysed.

Simulations of Stretching Single Stranded DNA

2011 ◽  
Vol 1301 ◽  
Author(s):  
Abhishek Singh ◽  
Yaroslava G. Yingling
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Single Stranded Dna ◽  
Folded Structure ◽  
Non Linear ◽  
Dna Strands ◽  
Dynamics Simulations ◽  
Force Profiles ◽  
Similar Force

ABSTRACTMolecular dynamics simulations were performed to estimate sequence dependent force required to stretch single stranded DNA (ssDNA) homo oligonucleotides. Simulations suggest that polyA and polyC oligonucleotides exhibit similar force profiles and corresponding elongation. Among single stranded DNA strands polyT is the most flexible and needs the most force to unwind from an equilibrium folded structure. In contrast, polyG had a very small recoverable deformation prior to a non-linear stretching. Our results indicate that mechanical properties of ssDNA chains are directly related to their sequence.

scholarly journals On the yielding of a point-defect-rich model crystal under shear: insights from molecular dynamics simulations

Soft Matter ◽  
2021 ◽  
Author(s):  
Gaurav Prakash Shrivastav ◽  
Gerhard Kahl
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Point Defect ◽  
Point Defects ◽  
Model Crystal ◽  
Non Linear ◽  
Linear Effects ◽  
Dynamics Simulations

In real crystals and at finite temperatures point defects are inevitable. Under shear their dynamics severely influence the mechanical properties of these crystals, giving rise to non-linear effects, such as...

Isotropic Md Simulations Of Dynamic Brittle Fracture

1995 ◽  
Vol 409 ◽  
Author(s):  
Pep Español ◽  
Miguel A. Rubio ◽  
Ignacio Zúñiga
Keyword(s):  
Molecular Dynamics ◽  
Brittle Fracture ◽  
Molecular Dynamics Simulations ◽  
Crack Tip ◽  
Md Simulations ◽  
Initial Crack ◽  
Mode I ◽  
Wave Speeds ◽  
Dynamics Simulations ◽  
Dynamic Brittle Fracture

AbstractWe present results obtained by molecular dynamics simulations on the propagation of fast cracks in triangular 2D lattices. Our aim is to simulate Mode I fracture of brittle isotropic materials. We propose a force law that respects the isotropy of the material. The code yields the correct imposed sound c║, shear c┴ and surface VR wave speeds. Different notch lengths are systematically studied. We observe that initially the cracks are linear and always branch at a particular critical velocity c* ≈0.8VR and that this occurs when the crack tip reaches the position of a front emitted from the initial crack tip and propagating at a speed c = 0.6 8VR.

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