Temperature-dependent mechanical properties of monolayer black phosphorus by molecular dynamics simulations

2015 ◽  
Vol 107 (2) ◽  
pp. 023107 ◽  
Author(s):  
Zhaoyao Yang ◽  
Junhua Zhao ◽  
Ning Wei
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Black Phosphorus ◽  
Temperature Dependent ◽  
Dynamics Simulations

Promising inhibitors of nsp2 of CHIKV using molecular docking and temperature-dependent molecular dynamics simulations

2021 ◽  
pp. 1-9
Author(s):  
Mahendera Kumar Meena ◽  
Durgesh Kumar ◽  
Kamlesh Kumari ◽  
Nagendra Kumar Kaushik ◽  
Rammapa Venkatesh Kumar ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulations ◽  
Temperature Dependent ◽  
Dynamics Simulations

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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