What breakthroughs and innovations in education and training would be possible if state-of-the-art com-puter simulations were integrated into STEM curricula to enhance the understanding of concepts, rela-tionships, processes, mechanisms, models, and applications? Moreover, how could such computational tools help cultivate a new crop of innovators who could face up to global challenges in energy and the environment? Syracuse University Scientific Exploration through Simulation (SETS) project is an impor-tant first step in the development of cyber infrastructure that will enable the implementation of novel and unique mechanisms and help create and train a workforce well-equipped to use computer simulations as a means of scientific discovery. In the proposed demonstration phase of the SETS project, we will focus on the development and implementation of a sustainable and scalable mechanism that will allow for the per-fusion of the state-of-the-art computational tools into K-12 STEM education at multiple schools in the Syracuse area, in order to aid t in silico design and discovery of energy materials.

The intellectual merit of the proposed project stems from mating advances in interface generation, cloud computing, and open source computational simulation with sound curricular principles to train a new generation of scientists and teachers to reinforce classroom learning, promote after school project-oriented explorations and engage students in hypothesis-driven research and discovery, and to, ultimately, tackle the formidable challenges in the renewable energy arena. To support the achievement of the overall goal, the following project objectives have been established:

1. The training of highly qualified STEM teachers
2. The design of use cases that will allow for multiple-levels of student engagement, ranging from in class demonstrations and homework exercise to longer-term hypothesis driven research
3. The creation of necessary cyber infrastructure components, by developing consistent easy-to-use user interfaces, an online repository of completed simulations and distributed location service and cloud man-agement
4. The implementation of the developed in silico learning mechanism in K-12 STEM education through a limited number of pilot projects

The proposed activities will allow for broader participation among diverse groups of students and teachers within the Syracuse area. In addition, transformative broader impacts are anticipated based on the syner-gies among the component features in the cyberinfrastructure tools to be developed in this project. First, the simulations are based on free open source software that can be customizable by other groups. Second, the user interface will be accessible to users with basic computer proficiency. From a curricular point of view, the interface-driven simulations unveil the concepts, relationships, processes, mechanisms, models, and applications which are otherwise hidden in the methodological/algorithmic complexities. Third, the potential for expansion of the cloud-enabled approach is limitless. A natural extension of the demonstra-tion project is to make the use cases accessible to a large number of schools in the I-90 corridor of Upstate NY State. Nationwide implementation can also be achieved by other groups emulating our approach and software tools. Such efforts will continuously enrich the library of curricular materials, which can be dis-seminated via the National Science Digital Library or through ftp sites. Cloud-enabled simulations will also be beneficial to user communities such as R&D scientists in the many small technology startups fo-cused on the development of functional nanomaterials, efficient photovoltaics and photocatalytic processes.