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
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.
ABSTRACTTight-binding molecular-dynamics simulations are performed to study the structure of liquid and amorphous carbon. Comparisons of our results with ab initiomolecular dynamics (Car-Parrinello) results and experimental data show that the scheme has sufficient accuracy and efficiency for realistic simulation study of the structural properties of complex carbon systems.
The Effect of Genetic Mutations on Structural and Mechanical Properties of Collagen: Molecular Dynamics Simulations