CI-TEAM Demo: Scientific Exploration through Simulation (SETS): Cloud-Enabled in silico Design and Discovery of Energy Materials in STEM Education

该项目旨在通过将最先进的计算机模拟融入 STEM 课程，实现教育模式、概念和流程的突破和创新，以加强培训。这些计算工具将有助于培养一批新的创新者，他们将面临能源和环境方面的全球挑战。雪城大学通过模拟进行科学探索（SETS）项目是网络基础设施发展的重要第一步，该项目将能够实施新颖且独特的机制，并帮助创建和培训一支装备精良的劳动力，以使用计算机模拟作为科学发现的手段。在 SETS 项目的示范阶段，该团队专注于开发和实施可持续且可扩展的机制，以便将最先进的计算工具注入锡拉丘兹地区多所学校的 K-12 STEM 教育中。 其重点是能源材料的硅（计算机）设计和发现。该项目的智力价值源于将界面生成、云计算和开源计算模拟方面的进步与合理的课程原则相结合，以培训新一代科学家和教师，以加强课堂学习，促进课后项目导向的探索，让学生参与假设驱动的研究和发现，并最终解决可再生能源领域的艰巨挑战。为了支持实现总体目标，制定了以下项目目标： 1. 培训高素质的 STEM 教师 2. 设计允许学生多层次参与的用例，从课堂演示和作业练习到长期假设驱动的研究 3. 通过开发一致的易于使用的用户界面、完整模拟的在线存储库、分布式定位服务和云管理，创建必要的网络基础设施组件 4. 实施计算机模拟学习通过有限数量的试点项目，在 K-12 STEM 教育中建立机制 拟议的活动将使雪城地区不同群体的学生和教师更广泛地参与。此外，根据本项目将开发的网络基础设施工具的组件功能之间的协同作用，预计会产生更广泛的变革性影响。首先，模拟基于免费的开源软件，其他团体可以定制该软件。其次，具有基本计算机水平的用户将可以访问用户界面。从课程的角度来看，界面驱动的模拟揭示了隐藏在方法/算法复杂性中的概念、关系、过程、机制、模型和应用程序。第三，云支持方法的扩展潜力是无限的。示范项目的自然延伸是让纽约州北部 I-90 走廊的大量学校能够使用这些用例。其他团体效仿该方法和软件工具也可以在全国范围内实施。这些努力将不断丰富课程资料库，这些资料可以通过国家科学数字图书馆或通过ftp站点传播。支持云的模拟也将有利于用户社区，例如许多专注于开发功能性纳米材料、高效光伏和光催化过程的小型科技初创公司的研发科学家。

This project aims to enable breakthroughs and innovations in education models, concepts and processes to enhance training through the integration of state-of-the-art computer simulations into STEM curricula. These computational tools will help to cultivate a new crop of innovators who will face global challenges in energy and the environment. Syracuse University Scientific Exploration through Simulation (SETS) project is an important 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 this demonstration phase of the SETS project, the team is focusing on the development and implementation of a sustainable and scalable mechanism to allow for the infusion of state-of-the-art computational tools into K-12 STEM education at multiple schools in the Syracuse area. This is focused upon in silico (computer) 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 synergies 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 demonstration 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 the approach and software tools. Such efforts will continuously enrich the library of curricular materials, which can be disseminated 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 focused on the development of functional nanomaterials, efficient photovoltaics and photocatalytic processes.