The Martini model, a coarse‐grained force field for molecular dynamics simulations, has
been around for nearly two decades. Originally developed for lipid‐based systems by the …

Coarse‐grained (CG) modeling is an invaluable tool for the study of polymers and other soft
matter systems due to the span of spatiotemporal scales that typify their physics and …

Porous polymer and copolymer membranes are useful for ultrafiltration of functional
macromolecules, colloids, and water purification. In particular, block copolymer membranes …

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

A grand challenge in polymer science lies in the predictive design of new polymeric
materials with targeted functionality. However, de novo design of functional polymers is …

Vitrimers are associative covalent adaptable networks that undergo reversible bond-
exchange reactions while maintaining a fixed cross-linking density with changing …

In this work, we extend an approach to coarse-grained (CG) modeling for polymer melts in
which the conservative potential is parametrized using the iterative Boltzmann inversion (IBI) …

In side-chain liquid crystal polymers (SCLCPs), short side chains are attached on a flexible
polymer backbone, and each side chain can have a liquid crystal (LC) group attached at the …

For the simulations of polymer systems, coarse-grained (CG) models are often developed to
tackle the length and time scale limitations that are not feasible by all-atom molecular …

This work presents a framework governing the development of an efficient, accurate, and
transferable coarse-grained (CG) model of a polyether material. The framework combines …