Professor: Julia Dshemuchadse
(Project Closed). Materials properties are first and foremost governed by their structure – on the nano-, micro-, and mesoscopic level. Even with simple “toy” model systems, we can observe a variety of complex structural phenomena: basic to complex periodic structures, aperiodic structures such as quasicrystals, partially or completely disordered systems, mesophases such as liquid crystals or plastic crystals, phase transformations, etc. Therefore, we can model complex phase behavior in exceedingly efficient molecular dynamics and Monte Carlo simulations, and study effects at time- and length-scales that are otherwise all but inaccessible.
An REU student working in our group will use the open-source simulation toolkit HOOMD-blue to model complex structures in simple systems. They will learn to use Python scripts to run GPU-optimized software on our compute cluster, and to analyze the assembled structures with open-source and customized codes. The REU student will interact with graduate and undergraduate students in the group and learn about molecular modeling, as well as structure analysis, crystal structure identification, and visualization. (This project is offered as Remote or Hybrid)