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Data package: Determining fluid-crystal phase boundaries for a binary hard-sphere mixture using direct-coexistence simulations
This data package accompanies the paper "Determining fluid-crystal phase boundaries for a binary hard-sphere mixture using direct-coexistence simulations". It provides all resources necessary to reproduce the results and analyses presented in the study of a binary hard-sphere system with size r
File Size3.4 GB
Data TypeDataset
Published2026
Licensecc-by-4.0
Total Views79
Total Downloads30
This data package accompanies the paper “Determining fluid-crystal phase boundaries for a binary hard-sphere mixture using direct-coexistence simulations”. It provides all resources necessary to reproduce the results and analyses presented in the study of a binary hard-sphere system with size ratio q = 0.58.
Package structure
- [ANALYSIS] :Contains Mathematica notebooks used for free-energy calculations and for locating the fluid–crystal phase boundaries
- [CODES]: Contains scripts used to measure equations of state (EOS) for the four crystalline phases considered in this work, codes to determine the equilibrium lattice-constant ratio of the AB2 crystal, and codes to perform direct-coexistence simulations.
- [DATA_ANALYZED]: Contains phase boundaries obtained via free-energy calculations and direct-coexistence methods, as well as the phase boundaries obatined from the paper: “Eldridge, M. D., Madden, P. A., & Frenkel, D. (1993). Entropy-driven formation of a superlattice in a hard-sphere binary mixture. Nature, 365(6441), 35-37.”
- [DATA_RAW]: Contains all raw simulation data generated in this work, including pressure and composition measurements from direct-coexistence simulations, equations of state for the fluid and crystalline phases, and data used to determine the equilibrium lattice-constant ratio of the AB2 crystal.
- [FIGURES]: All figures from the paper, along with analysis notebooks, and supporting data for figure generation.
Each directory contains a READ_ME.txt file that describes the content of the directory.
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Files are hosted on the source repository. Click download to access the full dataset.
Alkemade, Rinske (2026). Data package: Determining fluid-crystal phase boundaries for a binary hard-sphere mixture using direct-coexistence simulations. https://doi.org/10.5281/zenodo.18681499