Self-assembly of small-molecule semiconductors
The intern will perform molecular dynamics simulations of small-molecule semiconductors to better understand how the arrangements of these molecules can be controlled through the choice solvent or chemical modification. Fullerene derivatives are the primary focus, and will be expanded to other chemistries as resources allow. Ensembles of model molecule will be generated at different temperatures and in different solvents. The simulations will be performed using the HOOMD-blue simulation engine on NVIDIA GPUs. System-specific analysis routines will be written to take advantage of multithreaded hardware as well, where appropriate.