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

Polymeric materials can assemble into a multitude of intricate nanoscale morphologies
whose free energy differs by only a fraction of the thermal energy per molecule. Such small …

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 …

The topological effect of noncrossability of long flexible macromolecules is effectively
described by a slip-spring model, which represents entanglements by local, pairwise …

Highly coarse-grained models for investigating the self-assembly of lipids and copolymer
materials are discussed. Soft interactions between segments that represent many atoms …

Individual molecule dynamics have been shown to influence significantly the bulk
rheological and microstructural properties of short-chain, unentangled, linear polyethylene …

A particle-based, theoretically informed coarse-grained model for multicomponent polymeric
systems is proposed to explore the dynamics of entangled polymeric melts. Entanglements …

We develop a full-chain tube-based constitutive model [along the lines of Graham et al. J.
Rheol. 47, 1171 (2003)] for the nonlinear rheology of bidisperse blends of long and short …

We propose a simple, robust method to measure both the first and second normal stress
differences of polymers, hence obtaining the full set of viscometric material functions in …

We investigate the ability of Monte-Carlo algorithms to describe the single-chain dynamics in
a dense homogeneous melt and a lamellar phase of a symmetric diblock copolymer. A …