Prof. Peng Bai, Department of Chemical Engineering, UMass Amherst
October 21, 2023
Computers continue to expand into all areas of our everyday life and contemporary scientific research. In this workshop, through a combination of lectures and hands-on activities, we will learn the basics of molecular modeling and hear about how it is used to discover new materials and develop improved chemical processes. We will experiment how to simulate the boiling point of liquids, compare different molecules (e.g., water vs. CO2), and study their pressure dependence (e.g., why water boils at lower temperatures at higher altitudes). The objectives of the workshop are to 1) introduce simplified modeling programs (Java or browser based) that can be used in science classrooms to complement lab experiments; 2) brainstorm project ideas that can inspire students’ interest in STEM subjects by letting them “see” how molecules behave; and 3) link abstract concepts in high-school physics and chemistry (e.g., the balance of enthalpy and entropy in vapor-liquid coexistence) to a tangible molecular picture.