Computational modeling has become critical to chemistry and materials science, and is now widely used to guide materials selection and discovery. Key principles and methods of computational materials science, however, need to be emphasized at the undergraduate level, to be able to form broad future leaders.
In this talk, I’ll share the experience of teaching a junior undergraduate computational course in materials science and engineering, with over 70 participants. Both molecular and continuum methods were studied and applied to relevant materials problems. Students were able to build and visualize materials structures. Moreover they setup simulations and analyzed results, including an understanding of which method(s) can be used for some important materials problems.
A laboratory in atomistic molecular dynamics of ‘soft materials’ will be used as an example of a tool developed under the nanohub environment. The objective of the laboratory was to perform state of the art molecular dynamic simulations, in serial and parallel, using Polymatic and nuSIMM on nanoHUB.
The assignment was designed for undergraduate students who had little or no experience with running molecular dynamics simulations. It assumed no prior knowledge of polymatic nor nuSIMM. The use of online resources (tutorials) and in person training (hands-on sessions) demonstrated to be effective tools of engagement.
Professor Colina obtained her Ph.D. at the North Carolina State University (2004) and her B.S. (1993) and M.Sc. (1994) at Simón Bolívar University. She was a Postdoctoral Research Associate in the Department of Chemistry at the University of North Carolina at Chapel Hill. She has been a faculty member at Simón Bolívar University and joined the Department of Materials Science and Engineering at The Pennsylvania State University as Associate Professor in January 2007. She won the 1999 Award for Outstanding Teaching Achievement (at the Assistant Professor level) at Simón Bolívar University, as well as several other awards from the Venezuelan’s National Committees from the Development of Higher Education and for the Academic Advancement. She has several international collaborations and has presented the results of her research globally in more than 175 national and international conferences. Her research group is using molecular simulations to study novel nanoporous compounds such as polymers of intrinsic microporosity, organic molecules of intrinsic microporosity, as well as hypercrosslinked polymers.
Cite this work
Researchers should cite this work as follows:
South Ballroom, Purdue Memorial Union, Purdue University, West Lafayette, IN