Materials Design: Starting at the Bottom

P. Saxe, C. Freeman, D. Rigby and E. Wimmer
Materials Design, Inc., US

Keywords: modeling, informatics, materials


The use of computational modeling, simulation, and informatics to design new materials ‘in-silico’ promises dramatic reductions in development time and revelation of entirely new materials far from the range of traditional iterative product development. 100’s of candidate materials can be tested. Only the most promising materials or formulations go forward for synthesis, characterization and testing. Innovations in modeling and simulation methods, and the relentless growth of computing power are making this promise a reality. Starting with the smallest of atomistic length and time scales, at the level of the electronic structure of materials, we have developed methods to bridge length and time scales, systematically working our way up the scales towards other technologies that are working their way down. Twenty years ago there was a flurry of activity in the atomistic modeling of polymers, which then died down. In retrospect, there was insufficient computing power for successful prediction of basic properties for more than a few test cases. In the intervening twenty years the world has completely changed, and it is now quite possible to accurately predict the mechanical properties and thermal conductivity of amorphous polymers and blends and cross-linked thermosets. We can also reliably calculate diffusion constants for small molecules in such polymers, as well as the gel point for the thermosets. Predicting Tg is more challenging because of the timescales involved, yet systematic progress is being made. This talk will explore this renaissance of the atomistic computation of polymer properties and how it is connected with the explosion of computing power. By understanding what properties can be calculated now and how the bridging of the time and length scales is happening in practice in this area and in other related areas we will see how the stage is set for rapid progress. This will open the way to critical properties such as adhesion and other interfacial properties that are currently just beyond our reach.