In order to catalyze a broader understanding of methods in molecular simulations and also molecular level phenomena, Dr. Getman is developing problems that use molecular simulations for the chemical engineering curiculum. Thank you for your interest in these materials! There are presently three problems, with three more under development:
WebMO_TransitionState: Students use the WebMO software, which is a web-based graphical user interface, to calculate the reaction free energy and activation barrier for a simple isomerization process. I have used this problem in both my undergraduate and graduate kinetics courses. In the graduate course, it can be done in about an hour and a half. In the undergraduate course, it can be done in about two hours. This problem gets students thinking about what transition states actually look like at the molecular level and how activation energies arise. It also demonstrates how activation energies, heats and free energies of reaction, and rate constants are calculated from first principles. Get the files here: Microsoft Word docx file
WebMO_IntermolecularForces: Students use the WebMO software to calculate the energies of interaction between atoms and simple molecules. They then relate these interaction energies with the types of intermolecular forces that are present, and use them to explain physical properties such as boiling point. I have used this in my Material and Energy Balances/Fundamentals course, in the sections that discuss ideal versus real gases and phase equilibria. At that level, this problem should be treated as an entire homework set. This problem could also be used in a Separations or Thermodynamics course. Get the files here: Microsoft Word docx file. Here is a screencast that describes how to set up pairs of molecules: mov file
SafetyAndRisk: Students use Microsoft Excel to randomly generate 25,000 combinations of process variables for an energy balance on a chemical reactor, to see how many times the reactor temperature exceeds a certain value, which is deemed to be the upper limit for safety. They then play with different set points, to reduce this number to 0. In this problem, the material balance is set as a constant. I have used it in my Material and Energy Balances course. At that level, it can probably be treated as a whole homework assignment, or maybe slightly less than that. (The students figure out how to use the provided Microsoft Excel template relatively quickly, and they also figure out relatively quickly how to minimize the risk of reactor explosion.) This could also be used in an undergraduate or graduate kinetics course. In that case, you might add a 9th question (presently there are 8 questions), challenging the students to adapt the problem so that XMB is no longer constant. (Note that this is doable but not necessarily straightforward in Excel. I plan to do this in the future, and may opt to use a different piece of software such as Mathematica or MATLAB, and your suggestions on the piece of software that I use are much appreciated!) Get the files here: Microsoft Word docx file, Microsoft Excel xlsx file. Additionally, here is a screencast that demonstrates how to use the spreadsheet: mov file
If you would like to use these materials in your classes, please feel free! If you wouldn't mind, please let me know if you use them, as I'm eager to collect assessment information for these materials.
In addition, if you have any suggestions for simulation-based assignments that you would like me to develop, please contact me! I am especially interested in your suggestions about materials to develop for undergraduate and graduate chemical engineering transport. Presently under development are assignments on the thermal properties of gas phase molecules such as methane and carbon dioxide, a more realistic version of the Safety and Risk problem above, and a problem that demonstrates molecular level entropy using Microsoft Excel.