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

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.