Assessment of structural, thermal, and mechanical properties of portlandite through molecular dynamics simulations

2016 ◽  
Vol 244 ◽  
pp. 164-174 ◽  
Author(s):  
Shahin Hajilar ◽  
Behrouz Shafei
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermal And Mechanical Properties ◽  
Dynamics Simulations

Compressibility, thermal expansion coefficient and heat capacity of CH4 and CO2 hydrate mixtures using molecular dynamics simulations

2015 ◽  
Vol 17 (4) ◽  
pp. 2869-2883 ◽  
Author(s):  
F. L. Ning ◽  
K. Glavatskiy ◽  
Z. Ji ◽  
S. Kjelstrup ◽  
T. J. H. Vlugt
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Heat Capacity ◽  
Thermal Expansion ◽  
Molecular Dynamics Simulations ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Thermal And Mechanical Properties ◽  
Dynamics Simulations ◽  
And Storage

Understanding the thermal and mechanical properties of CH4 and CO2 hydrates is essential for the replacement of CH4 with CO2 in natural hydrate deposits as well as for CO2 sequestration and storage.

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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