SI2-SSE Collaborative Research: Molecular Simulations of Polymer Nanostructures in the Cloud

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The use of polymers, their composites, and nanostructures is growing at a fast pace, both by displacing traditional materials and by enabling emerging technologies. Examples range from the all-composite airframe of the Boeing 787 and the new Airbus 350 to wearable electronics. This project aims to develop a software infrastructure to simulate these materials with atomic resolution and make these tools universally accessible and useful via on-line computing. These simulations have the potential to accelerate the development of optimized material formulations that can benefit society and reduce the associated costs by combining physical with computational experiments. Making these advanced tools available for free online simulations and complementing them with tutorials and educational material will encourage their use in the classroom and will impact the education of new generations of engineers and scientists familiar with these powerful tools that will be required to address tomorrow's challenges.The objective of this effort is to enable pervasive, reproducible molecular simulations of polymeric materials using state-of-the-art tools and with quantified uncertainties building on recent breakthroughs in molecular simulations, cyber-infrastructure and uncertainty quantification. The framework will consist of three main components: i) powerful simulation tools for polymer nano structures including: state-of-the-art molecular builders, a parallel MD engine with stencils that enable efficient structure relaxation and property characterization and post-processing codes; ii) a UQ framework to orchestrate the molecular simulations and propagate uncertainties in input parameters to predictions and compare the predictions to experimental values; iii) databases of force fields and molecular structures as well as predicted and experimental properties. The simulation framework will be deployed via NSF's nanoHUB where users will be able to run online simulations without downloading or installing any software while expert users will have the option to download, modify and contribute to the infrastructure. Usage of and contributions to the software framework will be facilitated and encouraged via online and in-person user guides, learning modules and research tutorials.