Daniela S. Mainardi
Interim Director for Chemical and Nanosystems Engineering, Thomas C. & Nelda Jeffery Professor, Louisiana Tech University, Ruston
Computational materials science and engineering; computational chemistry.
Molecular modeling of systems at the nano-scale with applications to catalysis and Materials Science.
PhD in Chemical Engineering - University of South Carolina (2003); MS in Materials Science and Technology – University of San Martin, Argentina (1998); BS in Physics – University of Buenos Aires, Argentina (1997).
Our computational modeling approach developed for this CIMM project is helping elucidate the atomic ordering and distribution in Ti-Al alloys as temperature is reduced from 2000 K (where the metallic alloy is in the liquid phase) to 300K (where the alloy has solidified). A Python code created in the Mainardi group starts with a random initial configuration of the model system representing the alloy, then a Classical Monte Carlo algorithm is used to find the most probable atomic configuration, and finally the system is heat-treated at the temperature of interest according to a Molecular Dynamics simulation in this final step.