This readme.txt file was generated on 20220415 by Data Repository for University of Minnesota (DRUM) Recommended citation for the data: Magruder, Benjamin R; Park, So Jung; Collanton, Ryan P; Bates, Frank S; Dorfman, Kevin D. (2022). Data supporting Laves Phase Field in a Diblock Copolymer Alloy. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/xk2b-fs39. ------------------- GENERAL INFORMATION ------------------- 1. Title of Dataset: Data supporting Laves Phase Field in a Diblock Copolymer Alloy 2. Author Information Principal Investigator Contact Information Name: Kevin D Dorfman Institution: Department of Chemical Engineering and Materials Science, University of Minnesota–Twin Cities Email: dorfman@umn.edu ORCID: https://orcid.org/0000-0003-0065-5157 Associate or Co-investigator Contact Information Name: Frank S Bates Institution: Department of Chemical Engineering and Materials Science, University of Minnesota–Twin Cities Email: bates001@umn.edu ORCID: https://orcid.org/0000-0003-3977-1278 Associate or Co-investigator Contact Information Name: So Jung Park Institution: Department of Chemical Engineering and Materials Science, University of Minnesota–Twin Cities Email: park2589@umn.edu ORCID: https://orcid.org/0000-0002-3003-6501 Associate or Co-investigator Contact Information Name: Benjamin R Magruder Institution: Department of Chemical Engineering and Materials Science, University of Minnesota–Twin Cities Email: magru018@umn.edu ORCID:https://orcid.org/0000-0001-5481-1026 Associate or Co-investigator Contact Information Name: Ryan P Collanton Institution: Department of Chemical Engineering and Materials Science, University of Minnesota–Twin Cities Email: ORCID: https://orcid.org/0000-0001-8026-4046 3. Date published or finalized for release: 2022-02-08 4. Date of data collection: 2021-10-01 to 2022-02-01 5. Geographic location of data collection (where was data collected?): 6. Information about funding sources that supported the collection of the data: This work was supported by the National Science Foundation primarily through Award DMR-1719692 and partially through Award DMR-1725272 and the University of Minnesota Materials Science Research and Engineering Center under Award DMR-2011401. 7. Overview of the data (abstract): We have used self-consistent field theory to predict a phase field in a blend of micelle-forming AB and B'C diblock polymers with different lengths and incompatible core blocks. The resulting paper was published in Macromolecules (doi.org/10.1021/acs.macromol.2c00346). The data were generated using the Fortran version of the open-source software PSCF (https://pscf.cems.umn.edu/). All input and output files from PSCF used to generate the data in the paper are included in this dataset, as well as the code used to process the data and generate the figures. -------------------------- 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: Magruder, B. R.; Park, S. J.; Collanton, R. P.; Bates, F. S.; Dorfman, K. D. Laves Phase Field in a Diblock Copolymer Alloy. Macromolecules. 2022, 55 (7), 2991–2998. https://doi.org/10.1021/acs.macromol.2c00346. 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: laves_phase_field.zip ----------------------------------------- The PSCF package (Fortran version) used to generate this data is open-source, can be run on any operating system, and can be found at the following links: Homepage: https://pscf-home.cems.umn.edu/ Github repository: https://github.com/dmorse/pscf The C++ version was used for grand-canonical ensemble calculations, and can be found at: Github repository: https://github.com/dmorse/pscfpp This file will explain the general structure of the subdirectories, so that all figures in the paper and its corresponding Supplemental Information can be easily regenerated. First, the main directory is split into three subdirectories. T/ and N_BC/ correspond to two separate tests: the effect of varying the length of the B'C block (N_BC), and the effect of varying the temperature (T). These are each described in their own separate sections of the paper. The third subdirectory, grand_canonical/, contains all relevant calculations in grand-canonical ensemble that were performed for this work. grand_canonical/ contains its own readme file, which contains further information about how it is organized. Within N_BC, there are subdirectories for each ratio of N_{B'C} / N_{AB} that we tested (from 1 to 1.5). All calculations in N_BC are at fixed chi*N for both blocks (so, (chi*N)_{AB} = (chi*N)_{B'C} = 25). Within each subdirectory for one polymer length ratio, each phase tested (C15, bccAB, etc.) has its own subdirectory. Within the phase's subdirectory, all of the input and output files are found for a "sweep" in PSCF, which calculates the self-consistent field solution along a line in parameter space. In this case, we sweep in the blend volume fraction variable, phi_AB, across relevant values for that particular phase. Also within each subdirectory for a particular polymer length ratio is a file makeplot.py, which is designed to compute the common tangent line between two phases (bccAB and bccBC here) and make a few different plots showing free energy as a function of volume fraction phi_AB relative to the common tangent line. The resulting plots are also contained within this directory, as well as a file tangent.txt that contains the data for the common tangent line that was found (so we don't have to recompute the common tangent line every time we run makeplot.py, which takes a while). Note that this is an old version of makeplot.py that does not have a very robust method for finding the common tangent, and a newer version can be found in the T directory (described further below). The T directory is structured very similarly to N_BC, but we vary the value of (chi*N)_{AB} = (chi*N)_{B'C} rather than N_{B'C} / N_{AB}. Note that chi*N and T are inversely proportional if we assume that chi is purely enthalpic in nature. This data was used to construct the phase diagram (Fig 6 in the text), and contains data for every candidate phase that we considered, of which there are many (see the paper's SI). The data for all candidate phases were only collected at integer values of chi*N (23,24,...,28) while the rest of the directories at non-integer values of chi*N only contain the important data for the phase diagram (bcc, fcc, Laves, dis). As with N_BC, each subdirectory within T contains a file makeplot.py, which was used to generate all of the free energy profiles that are contained in the dataset, as well as finding all of the relevant common tangent lines for the possible two-phase equilibria at each temperature. makeplot.py got tweaked many times as our research progressed, and not all versions are identical in this data set. The most polished, well- commented, and finalized version of makeplot.py is in the integer-numbered chi*N subdirectories (23,24,...), and the reader is directed to this version for the best example of how we found common tangent lines and post- processed our data for plotting and for phase diagram construction. At low chi*N near the ODT (high T), we see two-phase equilibria between an ordered state and the disordered state. In these cases, the common tangent construction did not work well to estimate two-phase equilibrium because the common tangent line is very steep and the numerical error in the data becomes relevant. So, while we did calculate the common tangent data at low chi*N, we did not use it. Instead, we determined the two-phase equilibrium data using grand-canonical ensemble SCFT calculations, the data for which are contained in the directory T/grand. As for the actual PSCF calculations, the files are all named using the same convention: - 'param' is the parameter file that defines the polymer system being calculated, including the sweep that PSCF is asked to perform - 'in.omega' is the initial guess, which usually came from a converged solution under different conditions - 'outfile' is the trace from the software output, which gives convergence data about every iteration that PSCF needed to reach the solution, at every step in the sweep. - out/ is the directory that contains the output data - 'out/*.out' is the summary file for a particular converged solution, defining the polymer system - 'out/*.omega' is the converged chemical potential field, stored in symmetry-adapted basis function format (see PSCF documentation for details) - 'out/*.rho' is the converged concentration profile for each monomer species, stored in symmetry-adapted basis format as well. - 'jobscript.sh' is the file that we use to submit a PSCF calculation to the Minnesota Supercomputing Institute computational resources, which uses the Slurm job scheduler to allocate resources. - All other files that are in a subdirectory that corresponds to a specific phase's SCFT data are supplemental, for organization, renaming files, plotting data, etc., but do not contain new info. If a file starts with a 7 digit number and ends with .err or .out, it is just an output from the supercomputer that I forgot to delete. The 2D contour plots shown in Fig. 4 of the main text were generated using a new and updated version of our polymer_visual MATLAB codes, which we have not posted for public use yet but will be available soon. Any questions about the data can be directed to the following email address: ben.r.magruder@gmail.com You can also contact my advisor Kevin Dorfman at dorfman@umn.edu with general questions about the paper, but the finer details of how PSCF was used for these calculations was left to me, and I'd be happy to help any interested users to take advantage of this data. You can also reach me at magru018@umn.edu, but the gmail address will persist after I graduate so I am putting it here for long-term communicability. -Ben Magruder