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

Multiscale modelling of soft matter is an emerging field that has made rapid progress in the
past decade. Several methods for systematic coarse-graining of molecular liquids and soft …

Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

Polymer adhesion is ubiquitous in both the natural world and human technology. It is also a
complex multiscale phenomenon, such that the solution of adhesion problems requires a …

Polymeric materials display distinguished characteristics which stem from the interplay of
phenomena at various length and time scales. Further development of polymer systems …

This review presents the state of the art in molecular simulations of interfacial systems and of
the calculation of the surface tension from the underlying intermolecular potential. We …

The mechanical and physical properties of polymeric materials originate from the interplay of
phenomena at different spatial and temporal scales. As such, it is necessary to adopt …

Multiscale modeling of polymers exchanges information between coarse and fine
representations of molecules to capture material properties over a wide range of spatial and …

In this article, we present coarse-grained potentials of ethylbenzene developed at 298 K and
of amorphous polystyrene developed at 500 K by the pressure-corrected iterative Boltzmann …

Silica nanoparticles (NPs) embedded in atactic polystyrene (PS) are simulated using coarse-
grained (CG) potentials obtained via iterative Boltzmann inversion (IBI). The potentials are …