This article reviews the field of molecular simulations of thermoset polymers. This class of
polymers is of interest in applications ranging from structural components for aerospace to …

▪ Abstract Polymers offer a wide spectrum of possibilities for materials applications, in part
because of the chemical complexity and variability of the constituent molecules, and in part …

We review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …

Several methods for preparing well equilibrated melts of long chains polymers are studied.
We show that the standard method in which one starts with an ensemble of chains with the …

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 …

Two novel connectivity-altering atomistic Monte Carlo moves are presented for the fast
equilibration of condensed phases of long-chain systems with a variety of chain …

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 …

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

Well-relaxed atomistic configurations of polydisperse, linear polyethylene (PE) melts,
obtained with the end-bridging Monte Carlo algorithm, have been subjected to detailed …

With a wide range of applications, from energy and environmental engineering, such as in
gas separations and water purification, to biomedical engineering and packaging, glassy …