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

In this review, we summarize recent theoretical and computational developments in the field
of smart responsive materials, together with complementary experimental data. A material is …

Conformational transitions of (bio) macromolecules in aqueous mixtures are intimately
linked to local concentration fluctuations of different solvent components. Though computer …

Multicomponent diffusion in liquids is ubiquitous in (bio) chemical processes. It has gained
considerable and increasing interest as it is often the rate limiting step in a process. In this …

In the last few decades, computer simulations have become a fundamental tool in the field of
soft matter science, allowing researchers to investigate the properties of a large variety of …

The redesigned Extensible Simulation Package for Research on Soft matter systems
(ESPResSo++) is a free, open-source, parallelized, object-oriented simulation package …

Polymeric materials are ubiquitous in our everyday life, where they find a broad range of
uses—spanning across common household items to advanced materials for modern …

In this work, we provide a detailed theoretical analysis, supported by numerical tests, of the
reliability of the adaptive-resolution-simulation (AdResS) technique in sampling the grand …

An approach for computing Fick diffusivities directly from equilibrium molecular dynamics
(MD) simulations is presented and demonstrated for a ternary chloroform–acetone …

In this study, we conduct a full thermodynamic analysis of polyethylene oxide/polyethylene
oligomeric blends, building on the methodology introduced by Petris et al.[J. Phys. Chem. B …