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实践教学工具，使有机化学学生参与化学反应的研究。 目前需要一种教育工具，可以更有效地向年轻的美国学生教授化学，并激励他们追求物理科学的职业生涯。 因为化学是研究太小而无法直接体验的物体（原子和分子），所以学习这门学科需要大量的抽象思维。 这可能是一个学生很难克服的问题。 有趣的，游戏般的，教育工具是这个STTR项目的重点，不仅为学生提供了手工诱导化学反应的能力，而且还可以看到反应发生时分子的行为，让学生以前所未有的方式获得化学直觉。 最终，该软件有望成为化学，生物学和材料科学研究人员的强大工具，因此，它应该对当今世界面临的许多重要挑战产生积极的影响。这个STTR项目的产品将是一个触觉和交互式教学计算机工具，沿着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 该技术相对于现有化学模拟工具的关键优势在于：1）响应于学生的输入和参与反应环境，实时计算非常复杂的分子相互作用的精确模拟; 2）3D触觉或非触摸输入设备允许学生在模拟过程中操纵不断发展的化学系统。 图形处理单元（主要用于视频游戏的消费者图形卡）和重新设计的第一原理量子化学建模的计算机算法作为教学工具的使能技术。 STTR第一阶段项目的主要任务是：1）开发用户界面; 2）开发一套有机化学实验室练习，使该技术适用于教育应用。 此外，虽然基本的软件技术（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，但仍将继续进一步开发，以提高软件的效率并扩大其功能。

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.