Polymers can be theoretically and computationally described by models pertaining to
different length scales and corresponding time scales. These models have traditionally been …

Phase change materials (PCM) have had a significant role as thermal energy transfer fluids
and nanofluids and as media for thermal energy storage. Molecular dynamics (MD) …

Using a realistic united-atom force field, molecular dynamics simulations were performed to
study homogeneous nucleation of the crystal phase at about 30% supercooling from the …

We present coarse-grained molecular dynamics simulations of linear polyethylene (PE)
melts, ranging in chain length from C 80 to C 1000. The employed effective potentials …

A hierarchical (triple scale) simulation methodology is presented for the prediction of the
dynamical and rheological properties of high molecular-weight entangled polymer melts …

The recently introduced end-bridging (EB) Monte Carlo move is revisited, and a thorough
analysis of its geometric formulation and numerical implementation is given. Detailed results …

Results are presented from 300 ns long atomistic molecular dynamics (MD) simulations of
polyethylene (PE) melts, ranging in molecular length from C78 to C250. Above C156, the …

Molecular dynamics simulations of realistic, united atom models of polyethylene undergoing
uniaxial extension are described. Systems composed of chains ranging from 25 to 400 …

The current work refers to a simulation study on hybrid polymer–graphene interfacial
systems. We explore the effect of graphene on the mobility of polymers, by studying three …

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 …