scholarly journals Mechanical properties of Graphene: Molecular dynamics simulations correlated to continuum based scaling laws

2016 ◽  
Vol 125 ◽  
pp. 319-327 ◽  
Author(s):  
B. Javvaji ◽  
P.R. Budarapu ◽  
V.K. Sutrakar ◽  
D. Roy Mahapatra ◽  
M. Paggi ◽  
...  
2013 ◽  
Vol 4 ◽  
pp. 429-440 ◽  
Author(s):  
Hlengisizwe Ndlovu ◽  
Alison E Ashcroft ◽  
Sheena E Radford ◽  
Sarah A Harris

We examine how the different steric packing arrangements found in amyloid fibril polymorphs can modulate their mechanical properties using steered molecular dynamics simulations. Our calculations demonstrate that for fibrils containing structural defects, their ability to resist force in a particular direction can be dominated by both the number and molecular details of the defects that are present. The simulations thereby suggest a hierarchy of factors that govern the mechanical resilience of fibrils, and illustrate the general principles that must be considered when quantifying the mechanical properties of amyloid fibres containing defects.


RSC Advances ◽  
2016 ◽  
Vol 6 (33) ◽  
pp. 28121-28129 ◽  
Author(s):  
Yanan Xu ◽  
Mingchao Wang ◽  
Ning Hu ◽  
John Bell ◽  
Cheng Yan

The mechanical properties of titanium dioxide (TiO2) nanotubes are studied based on molecular dynamics simulations.


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