This review concentrates on the advances of atomistic molecular simulations to design and
evaluate amorphous microporous polymeric materials for CO2 capture and separations. A …

Ionic liquids are salts that are liquid near ambient conditions. Interest in these unusual
compounds has exploded in the last decade, both at the academic and commercial level …

Quantitative free energy computation involves both using a model that is sufficiently faithful
to the experimental system under study (accuracy) and establishing statistically meaningful …

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 …

Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …

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 …

This work presents a generalized structure generation methodology for amorphous
polymers by a simulated polymerization technique and 21-step molecular dynamics …

Through a combined approach of experiment and simulation, this study quantifies the role of
entanglements in determining the mechanical properties of glassy polymer blends. Uniaxial …

This review is concerned with the nonequilibrium dynamics and structure of complex fluids
based on simple micro-and mesoscopic physical models which are not rigorously solvable …