Reactive molecular dynamics (RMD) implementations equipped with force field approaches
to simulate both the time evolution as well as chemical reactions of a broad class of …

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

This contribution presents a phenomenological viscoelastic-viscoplastic constitutive model
informed by coarse-grained (CG) molecular dynamics (MD) simulations of pure glassy …

In the printing, coating and ink industries, photocurable systems are becoming increasingly
popular and multi-functional acrylates are one of the most commonly used monomers due to …

The range of applications involving free-radical cross-linking processes has grown
impressively over the last decades. However, in numerous fields where tightly cross-linked …

In this article we provide a brief summary of computational techniques applied to investigate
polymerization reactions in general, with a focus on systems under confinement and initiated …

Atomistic-to-continuum coupling methods are used to unravel molecular mechanisms of
polymers and polymer composites. These multiscale techniques advantageously combine …

We propose a kinetic chain growth algorithm for coarse‐grained (CG) simulations in this
work. By defining the reaction probability, it delivers a description of consecutive …

Synthesizing polymers with tailor-made molecular weight distribution (MWD) is an essential
step toward better control and design of functional polymer materials. We propose a novel …

Living polymerization is an important synthetic approach to achieving precise control of
synthesized polymers, which is crucial for their applications. The molecular weight …