Data for Equilibrium Phase Behavior of Gyroid-Forming Diblock Polymer Thin Films
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2023-01
2024-06
2024-06
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Title
Data for Equilibrium Phase Behavior of Gyroid-Forming Diblock Polymer Thin Films
Published Date
2024-08-08
Author Contact
Dorfman, Kevin
dorfman@umn.edu
dorfman@umn.edu
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Dataset
Simulation Data
Simulation Data
Abstract
The dataset contains the results of thin-film self-consistent field theory calculations for the double-gyroid phase and other related phases in AB diblock polymers. All results used to construct the figures in the referenced manuscript are included in this dataset, along with many of the scripts used to perform the analysis in the manuscript. To reduce the size of the dataset, we opted to include only the first and last field file in each parameter sweep, though we kept the corresponding summary file at every state point in every sweep, and included all necessary input files to regenerate the data if desired. The PSCF software package (C++ version) was used to generate this dataset (https://github.com/dmorse/pscfpp).
Description
The PSCF software package (C++ version) was used to generate this dataset (https://github.com/dmorse/pscfpp). See software documentation for description of input and output files. The README file included with this data upload contains an in-depth description of the directory structure and the general organization of this data set. The manuscript in the Journal of Chemical Physics contains a physical description of the systems studied in this data set, including motivations and interpretation of the results.
Referenced by
Magruder, B. R., Ellison, C. J., & Dorfman, K. D. (2024). Equilibrium phase behavior of gyroid-forming diblock polymer thin films. The Journal of Chemical Physics, 161(8). https://doi.org/10.1063/5.0224767
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This work was supported by the National Science Foundation through the University of Minnesota MRSEC under Award Number DMR-2011401. Computational resources were provided by the Minnesota Supercomputing Institute.
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Magruder, Benjamin; Ellison, Christopher; Dorfman, Kevin. (2024). Data for Equilibrium Phase Behavior of Gyroid-Forming Diblock Polymer Thin Films. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/xnd1-b736.
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no_sym.zip
SCFT calculations with no symmetry enforced, to ensure consistency with symmetric calculations
(191.03 MB)
neutral2.zip
SCFT calculations for thin films with neutral walls, at f_A = 0.37 and 0.38
(2.03 GB)
neutral1.zip
SCFT calculations for thin films with neutral walls, at f_A = 0.34, 0.35, and 0.36
(3.88 GB)
A_pref1.zip
SCFT calculations for thin films with preferential walls, at chi_{wA} values of -1 to -5
(3.9 GB)
A_pref2.zip
SCFT calculations for thin films with preferential walls, at chi_{wA} values of -6 to -10
(3.72 GB)
B_pref1.zip
SCFT calculations for thin films with preferential walls, at chi_{wA} values of 1 to 2
(3.58 GB)
B_pref2.zip
SCFT calculations for thin films with preferential walls, at chi_{wA} values of 3 to 4
(3.15 GB)
B_pref3.zip
SCFT calculations for thin films with preferential walls, at chi_{wA} values of 5 to 6
(2.99 GB)
B_pref4.zip
SCFT calculations for thin films with preferential walls, at chi_{wA} values of 7 to 8
(3.11 GB)
B_pref5.zip
SCFT calculations for thin films with preferential walls, at chi_{wA} values of 9 to 10
(3.22 GB)
neutral_supp.zip
SCFT calculations for thin films with neutral walls, at intermediate f_A values to those in neutral1 and neutral2
(1.35 GB)
README.txt
Summary file describing details of dataset
(377.24 KB)
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