Modeling behavior of synthetic materials

The Telegraph : Computationally modeling chemical processes from quantum mechanical principles has been a challenging task because of the large number of pieces and the large number of steps in interactions that need to be calculated. Now Peter Coveney, James Suter, and Derek Groen of University College London have developed an efficient way of modeling the behaviors of composites of clays and polymers from the quantum scale up. They were able to accurately model the characteristics of synthetic materials they’d created in the lab; they began the modeling with the behavior of the materials’ electrons and then progressed to the atomic level and then to the molecular level. Their modeling system could be useful for predicting the behaviors of potential new materials, including new composites that contain molecules like graphene.