Materials Design scientist, Dr. Travis Kemper, gave a guest lecture on “Simulating Complex Materials and Processes with the MedeA Software Environment” to graduate students enrolled in the CBEN 550 Membrane Technology Class lead by Professor Doug Way at the Colorado School of Mines.
Computational Materials Science and Engineering (CMSE) education is becoming an essential part of materials science curriculum. The use of software for Molecular Dynamics, Monte Carlo, Density Functional Theory, and general analysis tools double and tripled in some instances compared to ten years ago [Enrique, Asta, and Thornton, JOM, Vol. 70, No. 9, 2018]. As these software tools are increasingly incorporated in the curriculum, the MedeA® Software Environment, which integrates these tools is becoming even more valuable to students and professors for teaching and research.
During his lecture, Travis showcased advanced building techniques including the use of MedeA's Nanobuilder and Amorphous Materials Builder modules; as well as fluid property calculations using the MedeA LAMMPS and the MedeA GIBBS modules. Several examples of building atomic configurations were shown including: water insertion in carbon nanotubes using the MedeA's Nanobuilder and MedeA Amorphous Materials Builder modules, retrieving the BaCeO3 structure from MedeA's InfoMaticA and finding its median structure, and using random substitution to create a Y-doped BaZrO3 phase. Travis also reviewed a strategy to create amorphous materials by a simulated annealing procedure elegantly assembled in a MedeA's Flowcharts. The second part of the lecture focused on fluid properties and sorption in microporous solids. Travis presented an example on how to calculate permeability of O2 in polystyrene by combining the diffusivity and solubility results obtained using MedeA LAMMPS and MedeA GIBBS, respectively. As Travis went over each segment of his lecture, he shared tips and tricks for an atomistic modeler with the class and made connections to practical examples related to his research experience.
Materials Design is excited that atomistic modeling is being used in teaching practical and industrially important applications in current engineering curricula. The MedeA Environment is perfect for students to get hands-on experience performing computer experiments with atomistic modeling, while not having to perform complex installations or write and debug code. MedeA’s tools can easily be incorporated in teaching activities allowing students to focus on obtaining and understanding results. For example, with MedeA’s tools, students can learn to build atomistic models of a wide-range of technologically important materials and run simulations with a couple of hours of light training and gain interest in the subject. This ease of use leads them to delve more deeply into an atomistic simulation course and their research projects. If you are interested in finding out more about MedeA for teaching, please contact Naida Lacevic at firstname.lastname@example.org.
Links to selected modules Travis used in his lecture