The goal of this project is to develop a first principle driven approach for predicting the self-assembly behavior of entropically driven crystallization. We first developed a set of mean-field theoretical framework that captures the relevant energetic contributions to the assembly process and then evaluate relevant terms within our framework to determine the excess free energy of formation for each lattice (matlab/octave codes). We then validate theoretical predictions of relevant features like shape and bonding orbitals using standard MD simulations using HOOMD-Blue (simulation scripts). and This research was supported by the Office of the Undersecretary of Defense for Research and Engineering (OUSD(R&E)), Newton Award for Transformative Ideas during the COVID-19 Pandemic, Award number HQ00342010030.
This dataset was generated for our work "Shape and symmetry determine two-dimensional melting transitions of hard regular polygons". The dataset includes simulation results for 13 different polygons (equilateral triangles through regular tetradecagons and the 4-fold pentille) at a variety of packing fractions near the isotropic fluid to solid phase transition. Each trajectory contains the final 4 frames of each simulation run we conducted at system sizes of over one million particles.
For each shape, there is a JSON file that describes the vertices of the polygon and a number of simulation trajectory files in GSD ( https://bitbucket.org/glotzer/gsd) format. The trajectory files contain the positions and orientations of all the polygons at each frame, along with the simulation box size. The trajectory file names identify the packing fraction of that simulation run.