Graded polycrystalline graphene as thermal diodes

I built a Python package, on top of an open-source graphene toolkit and its C routines, that generates polycrystalline graphene and hBN structures from arbitrary grain seeds and graded grain-size distributions (Voronoi tessellation with Lloyd relaxation). With it, I ran molecular-dynamics heat-transport and phonon simulations of graded polycrystalline graphene with up to ~1.04M atoms and wrote the Python analysis, identifying the competing mechanisms behind its thermal rectification (Carbon, 2024). The scripts and data are public on GitHub.