The mechanical and physical properties of polymeric materials originate from the interplay of
phenomena at different spatial and temporal scales. As such, it is necessary to adopt …

Ballistic impact onto flexible woven textile fabrics is a complicated multi-scale problem given
the structural hierarchy of the materials, anisotropic material behavior, projectile geometry …

The Kremer–Grest (KG) polymer model is a standard model for studying generic polymer
properties in molecular dynamics simulations. It owes its popularity to its simplicity and …

This article reports on the calibration and validation of a new GROMOS-compatible
parameter set 2016H66 for small organic molecules in the condensed phase. The …

Coarse-grained models include only the most important degrees of freedom to match certain
target properties and thus reduce the computational costs. The dynamics of these models is …

For optimal processing and design of entangled polymeric materials it is important to
establish a rigorous link between the detailed molecular composition of the polymer and the …

For the simulations of polymer systems, coarse-grained (CG) models are often developed to
tackle the length and time scale limitations that are not feasible by all-atom molecular …

We present a versatile systematic two-bead-per-monomer coarse-grain modeling strategy
for simulating the thermomechanical behavior of methacrylate polymers at length and time …

In this article, we study the local structure and heat transfer properties (thermal conductivity
and interfacial conductance) in model semi-crystalline polyethylene (PE) by non-equilibrium …

The glass-transition temperature (T g) of polymer thin films can be strongly influenced by the
combined effects of the supporting solid substrate and the free surface. The relative …