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  • Data for: Tunable Assembly of Host–Guest Colloidal Crystals

    work
    Creator:
    Dwyer, Tobias, Moore, Timothy C., Anderson, Joshua A. , and Glotzer, Sharon C.
    Description:
    This dataset was generated for our work: "Tunable Assembly of Host–Guest Colloidal Crystals". The data set contains data for 5 different binary systems of star particles and convex guests, and one system of only star particles. All simulation were formed at constant pressure. The data set contains GSD files for each of the simulations used in this work along with the corresponding python code used to produce the simulations. We also include the python code and jupyter notebook to produce the free volume calculations used in this work. and How to use this Data: Simulation Data: We include GSD files that can be uploaded into a visualization or analysis software such as Ovito or Freud for independent analysis. Simulation python scripts (workspaces_for_HPMC_simulations.zip): We include the python scripts used in this work for simulating host guest systems at constant pressure. Free Volume Data (Free_volume_calculations_and_analysis.zip): You can run the jupyter notebook included here to reproduce the free volume analysis for this work. We also include the python scripts for the free volume calculation python scripts that get the data for these free volume calculations.
    Citation to related publication:
    Dwyer, T, Moore, TC, Anderson, JA, & Glotzer, SC. Tunable Assembly of Host–Guest Colloidal Crystals. Soft Matter (Provisional Citation)
    Discipline:
    Engineering

  • Data for: Inverse design of triblock Janus spheres for self-assembly of complex structures in the crystallization slot via digital alchemy

    work
    Creator:
    Rivera-Rivera, Luis Y., Moore, Timothy C., and Glotzer, Sharon C.
    Description:
    The dataset is organized as follows: the data for each of the three target structures is contained within a directory with the structure name (e.g., kagome, pyrocholore and snub-square). Within each structure directory, data obtained from alchemical and self-assembly simulations are separated into alchem and self-assembly directories respectively. An additional suboptimal-self-assembly directory is only present for the snub-square structure and contains the data for the pattern registration analysis discussed in the SI. For a detailed description of each file contained within each directory, please refer to the README file.
    Keyword:
    inverse design, self-assembly, triblock Janus particles, crystallization slot, and digital alchemy
    Citation to related publication:
    Rivera-Rivera, LY, Moore, TC & SC Glotzer. Inverse design of triblock Janus spheres for self-assembly of complex structures in the crystallization slot via digital alchemy. Soft Matter, 2023, 19, 2726-2736 doi: 10.1039/d2sm01593e
    Discipline:
    Engineering