Petsev, Nikolai D.; Nikoubashman, Arash; Latinwo, Folarin
Source code for our genetic algorithm optimization investigation of conglomerate and racemic chiral crystals. In this work, we address challenges in determining the stable structures formed by chiral molecules by applying the framework of genetic algorithms to predict the ground state crystal lattices formed by a chiral tetramer model. Using this code, we explore the relative stability and structures of the model’s conglomerate and racemic crystals, and extract a structural phase diagram for the stable Bravais crystal types in the zero-temperature limit.
The materials include codes and example input / output files for Monte Carlo simulations of lattice chains in the grand canonical ensemble, for determining phase behavior, critical points, and formation of aggregates.
This dataset contains all the data, model and MATLAB codes used to generate the figures and data reported in the article (DOI: 10.1002/2014JD022278). The data was generated during September 2013 and February 2014 using the Ocean-Land-Atmosphere Model also provided with this package. The data was generated using the computational resources supported by the PICSciE OIT High Performance Computing Center and Visualization Laboratory at Princeton University. The dataset contains a pdf Readme file which explains in detail how the data can be used. Users are recommended to go through this file before using the data.