Rational discovery of new polymer materials for specific applications

"It has always been a dream of materials researchers to design a new material completely on paper, optimizing the composition and processing steps in order to achieve the properties required for a given application." Extracted from the article: Gerbrand Ceder, COMPUTATIONAL MATERIALS SCIENCE: Predicting Properties from Scratch, Science, 1998, 280(5366): 1099-1100

"Theory and experiment are historically the two main tools of material science, but during the last few decades, computer simulation has emerged as an increasingly important complement. In polymer science, simulations can be used to develop polymeric materials with improved properties, to optimize the geometries of macroscopic constructions, to study polymeric materials under experimentally inaccessible conditions, to explain experimentally observed phenomena and to reduce the number of required experiments." Extracted from the Chapter: U. W. Gedde et al., Simulation and Modelling of Polymers, Applied Polymer Science, Springer Nature: Switzerland, 2021