We review the methodology, algorithmic implementation and performance characteristics of
a hierarchical modeling scheme for the generation, equilibration and topological analysis of …

Polyhydroxybutyrate (PHB) is a sustainable polymer that is a promising candidate for
replacing petroleum‐based plastics in food packaging. Fillers are used to improve the …

We present an analytical derivation of the volume fractions for random close packing (RCP)
in both d= 3 and d= 2, based on the same methodology. Using suitably modified nearest …

Primitive path analyses of entanglements are performed over a wide range of chain lengths
for both bead spring and atomistic polyethylene polymer melts. Estimators for the …

We have formulated the problem of generating dense packings of nonoverlap**, nontiling
nonspherical particles within an adaptive fundamental cell subject to periodic boundary …

Liquids equilibrated below an onset condition share similar inherent states, while those
above that onset have inherent states that markedly differ. Although this type of materials …

We present results from extensive Monte Carlo simulations on the crystallization of athermal
polymers under full confinement. Polymers are represented as freely jointed chains of …

We describe the direct observation of entropy-driven crystallization in simulations of dense
packings of linear hard-sphere chains. Crystal nuclei form spontaneously in the phase …

We present Simu-D, a software suite for the simulation and successive identification of local
structures of atomistic systems, based on polymers, under extreme conditions, in the bulk, on …

We present results on polymorphism and perfection, as observed in the spontaneous
crystallization of freely jointed polymers of hard spheres, obtained in an unprecedentedly …