Dorfman Group Research Data

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    Data for Deformation and failure of glassy polymer-polymer interfaces compatibilized by linear multiblock copolymers
    (2024-07-08) Collanton, Ryan P; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin
    Using coarse-grained molecular dynamics simulations, we study the mechanical properties and stress transfer mechanisms of weakly entangled, glassy polymer blends compatibilized by diblock, triblock, or pentablock copolymers. For a given number of copolymer junctions per unit area, copolymer architecture is found to play a minimal role, whereas block degree of polymerization and copolymer loading qualitatively impact the interfacial mechanics. Explicitly, the stress-strain and density-strain curves reveal distinctly different deformation mechanisms at low and high compati- bilizer loading related to cavitation and fibril formation near the A/B interface. Furthermore, the competition between interfacial cavitation and chain pullout from the bulk leads to non-monotonic dependencies of the toughness and strain-at-break on copolymer loading. For sufficiently long copolymers, the simulations predict an optimum loading that produces mechanical properties that nearly match those of the homopolymer glass. These results imply that moderate loading of long block copolymers is ideal for effective compatibilization and stress transfer across the interface.
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    Data for A soft crystalline packing with no metallic analogue
    (2024-04-08) Chen, Pengyu; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research Group - University of Minnesota Department of Chemical Engineering and Materials Science
    This dataset contains the input and output files for self-consistent field theory (SCFT) simulations in the associate paper.
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    Data for Boundary Frustration in Double-Gyroid Thin Films
    (2024-02-29) Magruder, Benjamin R; Morse, David C; Ellison, Christopher J; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Group, UMN CEMS
    We have used self-consistent field theory to predict the morphology and preferred orientation of the double-gyroid phase in thin films of AB diblock polymers. A manuscript has been submitted containing this data, and is expected to appear shortly. The data were generated using the C++ 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.
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    Data for Thermodynamics and morphology of linear multiblock copolymers at homopolymer interfaces
    (2023-11-09) Collanton, Ryan P; Ellison, Christopher J; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D
    Block copolymers at homopolymer interfaces are poised to play a critical role in the compatibilization of mixed plastic waste, an area of growing importance as the rate of plastic accumulation rapidly increases. Using molecular dynamics simulations of Kremer–Grest polymer chains, we have investigated how the number of blocks and block degree of polymerization in a linear multiblock copolymer impacts the interface thermodynamics of strongly segregated homopolymer blends, which is key to effective compatibilization. The second virial coefficient reveals that interface thermodynamics are more sensitive to block degree of polymerization than to the number of blocks. Moreover, we identify a strong correlation between surface pressure (reduction of interfacial tension) and the spatial uniformity of block junctions on the interface, yielding a morphological framework for interpreting the role of compatibilizer architecture (number of blocks) and block degree of polymerization. These results imply that, especially at high interfacial loading, the choice of architecture of a linear multiblock copolymer compatibilizing surfactant does not greatly affect the modification of interfacial tension.
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    Data for Gaming self-consistent field theory: Generative block polymer phase discovery
    (2023-10-18) Chen, Pengyu; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research Group - University of Minnesota Department of Chemical Engineering and Materials Science
    This dataset contains the input and output files for self-consistent field theory (SCFT) simulations and the training of generative adversarial networks (GANs) in the associated paper.
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    Data for Single Gyroid in H-shaped Block Copolymers
    (2023-10-05) Park, Sojung; Bates, Frank S; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research Group - University of Minnesota Department of Chemical Engineering and Materials Science
    This data set contains the input and output files from the PSCF C++ program used for the self-consistent field theory (SCFT) simulation in "Single Gyroid in H-shaped Block Copolymers." Self-consistent field theory was used to investigate the equilibrium phase behavior of H-shaped block copolymers. With this dataset, users should be able to regenerate all the calculations that appeared in the paper, using the open-source C++ SCFT program available on GitHub (https://github.com/dmorse/pscfpp).
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    Data files for Liquid-Like States in Micelle-Forming Diblock Copolymer Melts
    (2023-07-06) Dorfman, Kevin D; Wang, Zhen-Gang; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research Group
    These are the SCFT output and processed files reported in this paper. Instructions for regenerating all intermediate data files are also included.
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    Data for Diffusion of knots in nanochannel-confined DNA molecules
    (2023-05-04) Mao, Runfang; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research Group - University of Minnesota Department of Chemical Engineering and Materials Science
    This data set contains the input and output files from the simulation in " Diffusion of knots in nanochannel-confined DNA molecules." Langevin dynamics simulations were used to investigate the knot diffusion behavior in the nanochannel confined DNA molecules. With this dataset, users should be able to regenerate all the figures that appeared in the paper.
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    Data for Alternating Gyroid Stabilized by Surfactant-like Triblock Terpolymers in IS/SO/ISO Ternary Blends
    (2023-03-22) Chen, Pengyu; Bates, Frank S; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin, D; Dorfman Research Group - University of Minnesota Department of Chemical Engineering and Materials Science
    This dataset contains the self-consistent field theory (SCFT) simulation results in the associated paper (https://doi.org/10.1021/acs.macromol.2c02485)
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    Data from Complex Phase Behavior in Binary Blends of AB Diblock Copolymer and ABC Triblock Terpolymer
    (2023-02-08) Park, Sojung; Bates, Frank S; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research Group - University of Minnesota Department of Chemical Engineering and Materials Science
    This data set contains the input and output files from the PSCF C++ program used for the self-consistent field theory (SCFT) simulation in "Complex Phase Behavior in Binary Blends of AB Diblock Copolymer and ABC Triblock Terpolymer." Self-consistent field theory was used to investigate the phase behavior in the binary AB/ABC block polymer blends. With this dataset, users should be able to regenerate all the calculations that appeared in the paper, using the open-source C++ SCFT program available on GitHub (https://github.com/dmorse/pscfpp).
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    Data for Tuning conformational asymmetry in particle-forming diblock copolymer alloys
    (2023-01-09) Case, Logan J; Bates, Frank S; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D
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    Data for Mechanism of Escape of a Single Chain from a Diblock Copolymer Micelle
    (2022-12-19) Seeger, Sarah C; Lodge, Timothy P; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research Group
    Simulation input files and processed data appearing in the related manuscript.
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    Updated version of polymer visual program
    (2022) Magruder, Benjamin; Arora, Akash; Pillai, Naveen
    This is an update of the polymer visual software. The original version, which was reported in a manuscript (doi: 10.1016/j.polymer.2018.08.07), is available on the UDC at https://hdl.handle.net/11299/223303. The main improvement in the current version of the program is the ability to produce scattering patterns from the SCFT data. The new archive also includes improved commenting to aid new users in taking advantage of the program.
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    Data for Simulations of sphere-forming diblock copolymer melts
    (2022-09-15) Chawla, Anshul; Bates, Frank S; Dorfman, Kevin D; Morse, David C; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research Group
    Processed simulation data appearing in the related manuscript.
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    Data for "Stability of Cubic Single Network Phases in Diblock Copolymer Melts"
    (2022-07-25) Chen, Pengyu; Mahanthappa, Mahesh K; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research Group
    This dataset contains the self-consistent field theory (SCFT) simulation results and data for geometric analysis in "Stability of cubic single networks in diblock copolymer melts" by Chen et. al. (DOI: 10.1002/pol.20220318). SCFT was used to investigate the stability of cubic single and double network phases. Geometric analysis, including the calculations of mean curvatures and interfacial areas per unit volume of the domain interface, was used to understand the metastability of the single network phases. With this dataset, users should be able to regenerate the calculations and figures that appeared in the paper.
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    Data for Alternating Gyroid in Block Polymer Blends
    (2022-04-27) Park, Sojung; Bates, Frank S; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research Group - University of Minnesota Department of Chemical Engineering and Materials Science
    This data set contains the input and output files from the PSCF C++ program used for the self-consistent field theory (SCFT) simulation in "Alternating gyroid in block polymer blends" by Park et al. (doi/10.1021/acsmacrolett.2c00115). Self-consistent field theory was used to investigate the stability of alternating gyroid phase in the ternary AB/BC/ABC block polymer mixture. With this dataset, users should be able to regenerate all the calculations that appeared in the paper, using the open-source C++ SCFT program.
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    Data supporting Laves Phase Field in a Diblock Copolymer Alloy
    (2022-04-06) Magruder, Benjamin R; Park, So Jung; Collanton, Ryan P; Bates, Frank S; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research Group - University of Minnesota Department of Chemical Engineering and Materials Science
    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.
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    Data supporting Interfacial geometry in particle-forming phases of diblock copolymers
    (2022-01-19) Collanton, Ryan P; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D
    Frank-Kasper phases are complex particle packings known to form in a wide variety of hard and soft materials, including single-component AB diblock copolymer melts. An important open question in the context of this system is why these lower-symmetry packings are selected over the classical, higher-symmetry, body-centered cubic phase. To address this question, we simulated a library of diblock copolymer melts under intermediate-segregation conditions using self-consistent field theory and performed a combination of geometric and thermodynamic analyses. Our findings show that imprinting of the enclosing Voronoi polyhedra onto the micelle core is generally weak, but nonetheless coincides with sharpening of the interface between A and B monomers compared to more spherical cores. The corresponding reduction in enthalpy, which is the dominant contribution to the free energy, drives the bcc-σ transition, overcoming increases in stretching penalties and giving way to more polyhedral micelle cores. These results offer insight into the stability and formation of Frank-Kasper phases under experimentally realistic conditions.
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    Data for "The disordered micelle regime in a conformationally asymmetric diblock copolymer melt"
    (2021-10-21) Cheong, Guo Kang; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research Group
    Data appearing in the publication "The disordered micelle regime in a conformationally asymmetric diblock copolymer melt". This paper reports Monte Carlo Field Theoretic Simulation (MC-FTS) results for diblock copolymers in the sphere-forming region of the phase diagram. The archived data are the post-processed trajectories. Owing to their size, the raw trajectories for the fields are not stored.
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    Data for "Identifying a critical micelle temperature in simulations of disordered asymmetric diblock copolymer melts"
    (2021-10-18) Chawla, Anshul; Bates, Frank S; Dorfman, Kevin D; Morse, David C; chawl029@umn.edu; Chawla, Anshul; University of Minnesota
    We have used coarse-grained molecular dynamics simulations to identify a critical micelle temperature in a diblock copolymer melt by analyzing the appearance of micelles. The files contain the data and an example simulation file which can be used with Hoomd-blue version 2.9.0. The data has been published as "Identifying a critical micelle temperature in simulations of disordered asymmetric diblock copolymer melts" in Physical Review Materials.