STTR Phase I: An intuitive and tactile quantum mechanical molecular modeling tool for instruction of chemistry students

这个STTR第一阶段项目的重点是开发一个基于交互式分子动力学模拟的动手教学工具，它将使有机化学专业的学生参与化学反应的研究。目前需要一种教育工具，更有效地向美国年轻学生教授化学，并激励他们追求物理科学的事业。因为化学是对太小而不能直接体验的对象(原子和分子)的研究，所以需要异常大量的抽象思维来学习这门学科。这可能会带来一个学生很难克服的问题。这个有趣的、类似游戏的教育工具是这个STTR项目的重点，它不仅将为学生提供手动诱导化学反应的能力，还将使学生能够在反应发生时看到分子的行为，使学生能够以一种几乎前所未有的方式获得化学直觉。最终，这个软件也有望成为化学、生物和材料科学研究人员的强大工具，因此它应该会对当今世界面临的许多重要挑战产生积极影响。这个STTR项目的产品将是一个触觉和交互的教学计算机工具，以及一套计算机实验室练习，将更有效地教授有机化学和化学直觉。与现有的化学模拟工具相比，这项技术的主要优势是：1)根据学生在反应环境中的输入和参与，实时计算非常复杂的分子相互作用的准确模拟；2)3D触觉或非接触式输入设备允许学生在模拟过程中操纵不断演变的化学系统。图形处理单元(主要用于视频游戏的消费显卡)和为第一性原理量子化学建模重新设计的计算机算法是教学工具的使能技术。在STTR第一阶段项目期间将执行的主要任务是1)开发用户界面和2)开发一套使该技术适用于教育应用的有机化学实验室练习。此外，尽管基础软件技术(包括输入设备接口)已经足够先进，可以教授几乎所有的有机化学概念，但将继续进行进一步的开发，以提高软件的效率和扩展软件的功能。

This STTR Phase I project is focused on development of a hands-on instructional tool based on interactive molecular dynamics simulations that will engage organic chemistry students in the study of chemical reactions. There is currently a need for educational tools that teach chemistry more effectively to young American students, as well as inspire them to pursue careers in the physical sciences. Because chemistry is the study of objects (atoms and molecules) too small to experience directly, an unusually large amount of abstract thinking is required to learn the subject. This can present a problem that can be very difficult for students to overcome. The fun, game-like, educational tool that is the focus of this STTR project will not only offer the student the ability to induce a chemical reaction by hand but also to see how the molecule behaves while the reaction is taking place, allowing the student to gain chemical intuition in a way that is virtually unprecedented. Ultimately, this software is expected to serve as a powerful tool for chemistry, biology, and materials science researchers as well, and as a result it should have a positive impact on many of the important challenges facing the world today.The product of this STTR project will be a tactile and interactive instructional computer tool along with a set of computer laboratory exercises that will more effectively teach organic chemistry and chemical intuition. The key advantages this technology has over existing chemistry simulation tools are that 1) accurate simulations of very complex molecular interactions are computed in real-time in response to a student's input and involvement in the reaction environment, and 2) a 3D haptic or no-touch input device allows the student to manipulate the evolving chemical system during the simulation. Graphical processing units (consumer graphics cards primarily used for video gaming) and redesigned computer algorithms for first principles quantum chemistry modeling serve as the enabling technologies for the instructional tool. The main tasks to be performed during the STTR Phase I project are 1) development of a user interface and 2) development of a set of organic chemistry laboratory exercises that render the technology suitable for educational applications. In addition, although the underlying software technology (including the input device interface) is advanced enough to allow instruction of nearly all organic chemistry concepts, further development will continue in order to improve the efficiency and expand the capabilities of the software.