(148b) Molecular Simulation Modules for Instruction In Thermodynamics, Transport, Kinetics, and Materials

We describe the results of our project to develop and use molecular simulation modules for undergraduate and graduate instruction.  These modules have been developed to support instruction of molecular concepts appropriate to a range of courses in the chemical engineering curriculum.  The aim is to provide students with tools that permit them to see and manipulate models for the molecular behavior that gives rise to the macroscopic properties they learn about in thermodynamics, transport, and other courses.

Each module consists of an interactive molecular simulation and written supporting material related to it.  The molecular simulation is written in the Java programming language, and in most cases it can be run as an applet in a web browser.  In all cases the simulation can instead be downloaded and run as an application on the user’s machine.  The supporting material provides an introduction to the concepts demonstrated by the applet, with some detailed background about what is being modeled.  There are also examples describing the use of the simulation, and exercises suitable to use as homework assignments.  We have developed a consistent web-based interface that organizes all of the material in each module. 

The simulations have been used in classrooms at several institutions, and independent assessments have been performed. Results show that students enjoy the simulations and consider that they help them to learn the material.