NIST/CHiMaD: Workshop on Coarse-Grained Modeling of Polymers and Soft Materials for the Materials Genome Initiative

The grand challenge of the Materials Genome Initiative is the development of a national infrastructure for data sharing and analysis to support the emerging multiscale modeling paradigm of Integrated Computational Materials Engineering (ICME). To meet this challenge, techniques, tools and standards for the representation and interoperability of materials data and the interoperation of modeling systems at multiple length and time scales must be developed. This is especially necessary for polymers and related soft materials. For these systems, atomistic simulations are often limited in their ability to model their dynamics over the full range of length and time scales necessary to describe their properties. This limitation is in great part due to the divergence between the time scales for thermal vibrations of individual atoms and the chain-scale relaxation of individual polymers with increasing molecular weight and architectural complexity, but also due to practical limitations in computational resources needed to describe large scale atomistic features. Recognition of this has led to the development of a variety of coarse-graining techniques, each formulated to address problems inherent to particular scales. In this workshop, we propose to examine some of the best coarse-grained models presently available across a wide spectrum of length and time scales with a two-fold goal. The first being to discuss what is needed to improve the state of the art on current models; and second, to discuss how a common framework for connecting models between different scales can be developed. There will also be discussion on at least one special topic -- the necessity of a "CALPHAD for Polymers" approach to meet the goals of the MGI -- as well as any other major topics deemed relevant by the participants.