Differences in the Solid­State Structures of Single­Site and Ziegler ­Natta Linear Low­density Polyethylenes as Revealed by Molecular Dynam ics Simulation

2017 ◽  
Author(s):  
Fanny Yuen
Keyword(s):  
Molecular Structure ◽  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Low Temperature ◽  
Molecular Dynamics Simulations ◽  
Stem Length ◽  
Low Density ◽  
Dynamics Simulations ◽  
Experimental Findings ◽  
System Order

The correlations between molecular structure and mechanical properties of linear low ­density polyethylenes are introduced. The program, procedures and conditions for the molecular dynamics simulations of singlesite and Ziegler ­Natta linear low ­density polyethylenes are presented. Resulting structures of the two polymers formed after the low ­temperature equilibrations are illustrated. Findings with regards to system order, stem length, branch distribution and concentration of tie ­chains are discussed. The results are found to be consistent with experimental findings

scholarly journals Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects

2013 ◽  
Vol 4 ◽  
pp. 429-440 ◽  
Author(s):  
Hlengisizwe Ndlovu ◽  
Alison E Ashcroft ◽  
Sheena E Radford ◽  
Sarah A Harris
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Amyloid Fibrils ◽  
Amyloid Fibril ◽  
Steered Molecular Dynamics ◽  
Mechanical Failure ◽  
Structural Defects ◽  
Dynamics Simulations

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.

scholarly journals Atomistic investigation into the mechanical behaviour of crystalline and amorphous TiO2 nanotubes

RSC Advances ◽  
2016 ◽  
Vol 6 (33) ◽  
pp. 28121-28129 ◽  
Author(s):  
Yanan Xu ◽  
Mingchao Wang ◽  
Ning Hu ◽  
John Bell ◽  
Cheng Yan
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Titanium Dioxide ◽  
Molecular Dynamics Simulations ◽  
Mechanical Behaviour ◽  
Tio2 Nanotubes ◽  
Amorphous Tio2 ◽  
Dynamics Simulations

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

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