“…In terms of molecular simulation, for the reliable prediction of properties and the fundamental understanding of the underlying mechanisms in complex and multicomponent materials, it is crucial that the existing hierarchical methods, described in the previous sections, be extended and generalized so that they can be implemented in a straightforward manner. Additionally, unravelling the interfacial interactions [287,288] and characteristics [289,290,291] in polymer-based composite materials is of great importance for an accurate description of their behavior. Development and implementation of efficient, hybrid and adaptive resolution multiscale molecular simulation methods [125,292,293,294,295,296,297,298] may in many cases be necessary for the systematic study of microscopic behavior at the interfaces in composite materials and mixed matrix membranes and for further advancement of the materials-by-design target.…”