1. ABOUT THE DATASET -------------------- Title: Dataset for `A flexible implementation of strong segregation theory for two dimensional ABC star terpolymer morphologies' Creator(s): Merin Joseph[1,2], Daniel J Read[3], Alastair M Rucklidge[3] Organisation(s): 1. Department of Chemistry, Technical University of Denmark, Kgs. Lyngby, Denmark 2. Niels Bohr Institute, University of Copenhagen, Denmark 3. School of Mathematics, University of Leeds, Leeds LS2 9JT, UK Rights-holder(s): Unless otherwise stated, Copyright 2025 University of Leeds Publication Year: 2025 Description: The dataset contains the data for generating the figures in the paper. There are three main parameters: NChiAB, NChiBC and NchiAC, whose values are given in the paper and specified in the names of the directories. For these directories, the core radius parameter is c=100. Each directory contains subdirectories for each of the ten morphologies considered in the paper. Each subdirectory has (up to) six files giving the free energy as a function of phi_A, phi_B and phi_C, one file for each of the six ways of distributing the three polymer types. There are two further directories containing data (with the same structure) for smaller core radii, with core parameter c=1000 and c=10000 and equal values of NChi. In addition, a sample python script is given, including appropriate input files for each morphology. Cite as: Joseph, M.; Read, D. J.; Rucklidge, A. M. (2025) Dataset for `A flexible implementation of strong segregation theory for two dimensional ABC star terpolymer morphologies'. University of Leeds. [Dataset] https://doi.org/10.5518/1755. Related publication: Joseph, M.; Read, D. J.; Rucklidge, A. M. Title: A flexible implementation of strong segregation theory for two dimensional ABC star terpolymer morphologies (in preparation). Contact: A.M.Rucklidge@leeds.ac.uk 2. TERMS OF USE --------------- Copyright 2025 University of Leeds Unless otherwise stated, this dataset is licensed under a Creative Commons Attribution 4.0 International Licence: https://creativecommons.org/licenses/by/4.0/. 3. PROJECT AND FUNDING INFORMATION ---------------------------------- Title: EPSRC Centre for Doctoral Training in Soft Matter and Functional Interfaces Dates: 2014-2023 Funding organisation: EPSRC Grant no.: EP/L015536/1 Title: Quasicrystals: how and why do they form? Dates: 2017-2021 Funding organisation: EPSRC Grant no.: EP/P015611/1 Title: Complex and disordered patterns Dates: 2018-2019 Funding organisation: Leverhulme Trust Grant no.: RF-2018-449/9 4. CONTENTS ----------- File listing Directory SSP_data: Data for Figures 5, 6 and 10. Subdirectories: NchiAB_NchiBC_NchiAC_60 -- data for Figure 5(a,b) (c=100). NchiAB_NchiBC_60_NchiAC_38_4 -- data for Figure 6(a,d) (c=100). NchiAB_NchiBC_60_NchiAC_117_6 -- data for Figure 6(b,e) (c=100). NchiAB_60_NchiBC_21_6_NchiAC_153_6 -- data for Figure 6(c,f) (c=100). NchiAB_NchiBC_NchiAC_60_c_1000 and NchiAB_NchiBC_NchiAC_60_c_10000 -- data for Figure 10. Within each of these, there are subdirectories, one for each phase as named in the paper: 10_6_4-10_4_6_10_6_6 10_8_4-10_6_4 12_6_4 12_6_4-10_8_4-10_6_4 14_6_6-14_4_4-14_4_4-14_6_4 6_6_6 8_6_4-8_4_6-8_6_6 8_6_4-8_8_4-12_6_4-12_8_4 8_8_4 L+C Within each of these, there are six data files (except for 6_6_6 and L+C): ABC_dat.txt ACB_dat.txt BAC_dat.txt BCA_dat.txt CAB_dat.txt CBA_dat.txt In L+C, there are three data files: CAB_dat.txt BAC_dat.txt ABC_dat.txt In 6_6_6, there is one data file: 666_dat.txt There are 306 plain text data files in all. In each data file, there are four space-separated columns of numbers: phi_A, phi_B, phi_C and the free energy per chain per unit area, in unit of k_BT. phi_A, phi_B, phi_C are in the range 0.05556 to 0.88889, with phi_A + phi_B + phi_C = 1 Where the minimisation failed, the free energy is listed as "NA". Each figure, for given NChiAB, NChiBC and NChiAC, or c, reads in the data files and colours the phases space according to which morphology has the lowest free energy. Directory SSP_code: A sample python code that reads a geometry file for a specified morphology (including values of NChiAB, NChiBC, NChiAC, phi_A, phi_B, phi_C) and performs a single free energy minimisation. The possible initial geometries are in the directory initial_geometries. This has ten subdirectories: 10_6_4-10_4_6_10_6_6 10_8_4-10_6_4 12_6_4 12_6_4-10_8_4-10_6_4 14_6_6-14_4_4-14_4_4-14_6_4 6_6_6 8_6_4-8_4_6-8_6_6 8_6_4-8_8_4-12_6_4-12_8_4 8_8_4 L+C Each subdirectory contains a file named (for example) 10-64_10-64_10-66_ABC0.33330.3333.txt, which contains the information necessary for describing the morphology: number of vertices, initial coordinates of each vertex, connectivity of the vertices, etc. Read the code! The main part of the code is ssp_excecute.py, and the subroutines are in the directory SSP: read_polygon_geomertry.py strongly_segregated_polygon.py write_polygon_strucure.py The output goes in the directory plots (which must exist). To run an example, type: python ssp_excecute.py initial_geometries/6_6_6/hexagon_033303330333.txt --saveinitialimage --saveminimisedimage 5. METHODS ---------- The details of how to calculate the free energy are given in the paper. The python script to minimise the free energy is scipy.minimize. The method for exploring the phase space is described in more detail in: Joseph, Merin (2023) Searching for quasicrystals in block copolymer phase separation. PhD thesis, University of Leeds. https://etheses.whiterose.ac.uk/id/oai_id/oai:etheses.whiterose.ac.uk:33863 (Open Archives Initiative ID (OAI ID): oai:etheses.whiterose.ac.uk:33863)