This readme.txt file was generated on 20220124 by Data Repository for University of Minnesota (DRUM) Recommended citation for the data: Collanton, Ryan P; Dorfman, Kevin D. (2022). Data Supporting Interfacial geometry in particle-forming phases of diblock copolymers. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/V0M1-JF84. ------------------- GENERAL INFORMATION ------------------- 1. Title of Dataset: Data supporting Interfacial geometry in particle-forming phases of diblock copolymers 2. Author Information Principal Investigator Contact Information Name: Kevin D Dorfman Institution: Department of Chemical Engineering and Materials Science, University of Minnesota–Twin Cities Address: 421 Washington Ave. SE, Minneapolis, Minnesota 55455, USA Email: dorfman@umn.edu ORCID: https://orcid.org/0000-0003-0065-5157 Associate or Co-investigator Contact Information Name: Ryan P Collanton Institution: Department of Chemical Engineering and Materials Science, University of Minnesota–Twin Cities Address: 421 Washington Ave. SE, Minneapolis, Minnesota 55455, USA Email: ORCID: https://orcid.org/0000-0001-8026-4046 3. Date published or finalized for release: 2022-01-19 4. Date of data collection: 2020-08-29 to 2021-07-30 5. Geographic location of data collection (where was data collected?): 6. Information about funding sources that supported the collection of the data: National Science Foundation under grants DMR-1719692 7. Overview of the data (abstract): The data archived here includes all SCFT simulation input and output files and geometric post-processing output files, used in Phys. Rev. Materials 6, 015602 (2022). All SCFT calculations can be reproduced using the Fortran PSCF package at https://github.com/dmorse/pscf. All geometric post-processing results can be reproduce using the polymer_sphericity tool at https://github.com/rpcollanton/polymer_sphericity/. -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: CC0 1.0 Universal, http://creativecommons.org/publicdomain/zero/1.0/ 2. Links to publications that cite or use the data: Collanton, R. P., Dorfman, K. D., Interfacial geometry in particle-forming phases of diblock copolymers, Phys. Rev. Materials 6, 015602 (2022) https://doi.org/10.1103/PhysRevMaterials.6.015602 3. Was data derived from another source? If yes, list source(s): 4. Terms of Use: Data Repository for the U of Minnesota (DRUM) By using these files, users agree to the Terms of Use. https://conservancy.umn.edu/pages/drum/policies/#terms-of-use ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: 2022_prm_interfacial_archive.zip ----------------------------------------- This readme file will describe the directory structure of the corresponding data archive, and the information contained in each file type found in the archive. The data in this archive accompany Collanton and Dorfman (2022) [1]. The top directory has two subdirectories - "data_scft/" and "data_geometry/". The SCFT directory contains all input, output, and script files corresponding with the self-consistent field theory simulations performed for the study. These calculations can be redone with the Fortran PSCF package [2]. The geometry directory contains stored output of the geometric post-processing tool [3]. This tool can also be used, with some tweaking, to visualize the output. ------------- "data_scft/" directory ------------- In the "data_scft/" directory, the directory structure is organized to group files by their association with a point in diblock copolymer phase space, in terms of the classical Gaussian chain parameters: conformational asymmetry (epsilon), segregation strength (chi * N), and block fraction (f_A). More specifically, the directory structure is: data_scft / eps_{eps} / chiN_{chiN} / fA_{fA} / {phase} / where the curly brackets are replaced by the corresponding value of each parameter, and {phase} is either a15, sigma, fcc, bcc, or hex. The exception to the directory structure is the "data_scft/fixissues/" directory, which was used to patch the dataset for missing data points or low resolution data points. The file types in this directory include "in", ".out", ".omega", .rho and .slurm: in - input parameters and commands for the simulation .out - outputted structural parameters and thermodynamic data .omega - a chemical potential field in basis function format .rho - the self-consistent volume fraction field in basis function format .slurm - the script for submitting this simulation to the Minnesota Supercomputing Institute job-submission system The ".out", ".omega", and ".rho" files are generally preceded with a number. These files were generated by doing a parameter sweep of block fraction (f_A), and the number corresponds with the step in the parameter sweep. For example, if the starting point is at f_A = 0.2000, then 0.out corresponds with f_A = 0.2000, 1.out corresponds with f_A = 0.2025, 2.out corresponds with f_A = 0.2050, etc. This method was used to get more finely resolved data for curves where the x-axis is block fraction. The only exception to this is the "in.omega" files, which equate to the chemical potential field initial guess. ------------- "data_geometry/" directory ------------- In the "data_geometry/" directory, the directory structure exactly matches that of the "data_scft/". The only distinction is the file types contained. The file types for particle-forming phases (A15, sigma, bcc, fcc) in this directory include ".out", ".iq", and ".bound": .out - the same as in data_scft/, used to store information about the state point and simulation result. .iq - contains the computed isoperimetric quotients (IQ), areas, and volumes for each particle or "atom" in the phase .bound - contains a list of points found on the phi_A = phi_B = 0.50 volume fraction isosurfaces for each particle The IQ values were computed by finding the area and contained volume of convex hull of the point clouds for each particle. These point clouds are contained in the .bound files. The IQ of each particle, along with the IQ of the Voronoi (Wigner-Seitz) cell containing that particle, can be used as to compute the polyhedral imprinting parameter [3]. Citations: [1] Phys. Rev. Mat. 6, 015602 (2022). [2] https://github.com/dmorse/pscf [3] https://github.com/rpcollanton/polymer_sphericity/