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 …

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

Cassandra is an open source atomistic Monte Carlo software package that is effective in
simulating the thermodynamic properties of fluids and solids. The different features and …

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 …

Metropolis Monte Carlo has been employed with remarkable success over the years to
simulate the dense phases of polymer systems. Owing, in particular, to the freedom it …

Long molecular dynamics simulations of the melt dynamics, glass transition and
nonisothermal crystallization of a C192 polyethylene model have been carried out. In this …

A simple and easily implemented Monte Carlo algorithm is described which enables
configurational-bias sampling of molecules containing branch points and rings with …

This feature article reviews several aspects of computational approaches to polyethylene
melt and solid state properties in relation to existing experimental results. Based on 40 years …

Short chain branched (SCB) polyolefins as a model of metallocene ethylene/α-olefin
copolymers were simulated by Monte Carlo (MC) and molecular dynamics (MD) methods …

The molecular factors that govern interfacial interactions between a polymer melt and a solid
surface remain largely unclear despite significant progress made in the last years …