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 …

Over the past 25 years, molecular modeling and simulations have provided important
insights into the physics of deformation and fracture of glassy polymers. This review presents …

In the present study, a new method was developed to construct atomistic molecular models
of crosslinked polymers based on commercially important epoxy resin. This method …

Various methods have been developed to perform atomistic-scale simulations for the cross-
linking of polymers. Most of these methods involve connecting the reactive sites of the …

Two new single-component, highly cross-linked polymeric materials have been developed
that are capable of undergoing repeated cycles of mending. On the basis of the thermally …

We have developed a novel route to monolithic silica aerogels via ambient pressure drying
by the acid–base sol–gel polymerization of methyltrimethoxysilane (MTMS) precursor. An …

Molecular dynamics and molecular mechanics simulations have been used to study thermo-
mechanical response of highly cross-linked polymers composed of epoxy resin DGEBA and …

Many excellent thermal and mechanical performances of cured epoxy resin products can be
related to their specific network structure. In this work, a typical crosslinked epoxy resin was …

The influence of node functionality (f) on the fracture of polymer networks remains unclear.
While many studies have focused on multifunctional nodes with f> 4, recent research …

The influence of monomer functionality on the mechanical properties of epoxies is studied
using molecular dynamics (MD) with the Reax Force Field (ReaxFF). From deformation …