This paper describes and provides Z1+, the successor of the Z-and Z1-codes for topological
analyses of mono-and polydisperse entangled linear polymeric systems, in the presence or …

Molecular dynamics simulations were used to study deformation mechanisms during
uniaxial tensile deformation of an amorphous polyethylene polymer. The stress-strain …

Modern computational methods have proved invaluable for the design and analysis of
structural components using lightweight materials. The challenge of optimizing lightweight …

An innovative computational methodology integrating density functional theory calculations
and force field-based molecular dynamics simulations was developed to provide a first …

Epoxy resin, as a crucial constituent of aerospace-grade composites, is an important
consideration in designing composites for severing service conditions in terms of the …

Until now, materials with high elasticity at deep cryogenic temperatures have not been
observed. Previous reports indicated that graphene and carbon nanotube–based porous …

The strain hardening behavior of model polymer glasses is studied with simulations over a
wide range of entanglement densities, temperatures, strain rates, and chain lengths …

Polymer liners are key components of high-pressure hydrogen storage tanks, and
understanding their behaviour under such environments is crucial for safety. This study …

Abstract All-atom Molecular Dynamics (MD) simulations were employed to investigate the
structural and free volume evolution (correlated with damage) during creep of model …

Molecular mechanism of brittle and ductile impact fractures of glassy polymers has been
investigated. We performed atomistic molecular dynamics (MD) calculations for two glassy …