Designing organic reaction simulation engine using qualitative reasoning approach
Yue Tang, Siti Nursheena Mohd Zain, Noorsaadah Abd Rahman · 2008
Understanding organic reactions requires good grasp of chemical intuition which is difficult to program using traditional development approach. The paper presents work on a software tool for providing support to learning in the area of organic reaction simulation. The design uses Qualitative Reasoning (QR) and, in particular, Qualitative Process Theory (QPT) and the simulation of basic steps in the chemical reactions such as creating and deleting bonds. QPT ontology is used to represent the chemical theories and chemical intuition of organic reactions. A set of QR algorithms has also been developed to automate the construction of qualitative models, and to perform products prediction. The learning tool can help learners in fostering the reasoning capability and facilitating the mastery of the fundamental principles of organic reactions. We start by presenting the roles of each functional component of the tool. Then, we move on to discuss the qualitative modeling and simulation design for reproducing the chemical behaviors of selected organic reactions. Finally the simulation results are discussed.