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Browsing by Author "Bates, Frank S"

Now showing 1 - 20 of 32
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    1D SAXS indexing macro for Igor Pro
    (2021-09-08) Lindsay, Aaron P; Mueller, Andreas J; Mahanthappa, Mahesh K; Lodge, Timothy P; Bates, Frank S; bates001@umn.edu; Bates, Frank S; UMN Polymer Group
    This code was developed for the facile analysis of 1D SAXS data collected from ordered materials in Igor Pro. A robust file loading algorithm is included, allowing for rapid generation of publication quality stack plots. Also included is a straightforward indexing macro, enabling indexing of 1D SAXS data to a variety of phases. New phases can be added with minimal effort and multiple indexing options are included (e.g., ticks, lines, color, etc.), minimizing time spent analyzing data and producing plots for presentations or publications.
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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.
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    Data for "Stability of the Double Gyroid Phase in Bottlebrush Diblock Copolymer Melts"
    (2021-10-04) Park, So Jung; Cheong, Guo Kang; Bates, Frank S; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research Group
    This data set contains the input and output data files used for the self-consistent field theory simulations in "Stability of the double gyroid phase in bottlebrush diblock copolymer melts" by Park et al. Self-consistent field theory was used to study the self-assembly of bottlebrush block copolymers, focusing on the effect of the bottlebrush architecture on the stability of the double gyroid phase.
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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 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 for Chain and Structural Dynamics in Melts of Sphere-Forming Diblock Copolymers
    (2024-07-22) 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 Order and Disorder in ABCA′ Tetrablock Terpolymers
    (2020-11-16) Radlauer, Madalyn R; Arora, Akash; Matta, Megan E; Bates, Frank S; Hillmyer, Marc A; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Group
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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 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 for Superlattice by charged block copolymer self-assembly
    (2019-04-09) Shim, Jimin; Bates, Frank S; Lodge, Timothy P; lodge@umn.edu; Lodge, Timothy P; Bates Research Group; Lodge Research Group
    These files contain data along with the associated output from instrumentation supporting all results reported in "Superlattice by charged block copolymer self-assembly" by Shim et. al. We report the discovery of an intriguing superlattice morphology from compositionally symmetric charged block copolymers, poly[(oligo(ethylene glycol) methyl ether methacrylate–co–oligo(ethylene glycol) propyl sodium sulfonate methacrylate)]–b–polystyrene (POEGMA–PS). These materials are conveniently prepared by sequential reversible addition–fragmentation chain transfer (RAFT) polymerization, followed by introduction of charged groups, in a manner that allows for systematic variation of the molecular structure in general, and the charge content in particular. POEGMA–PS self-assembles into a superlattice lamellar morphology, a previously unknown class of diblock nanostructures, but strikingly similar to oxygen-deficient perovskite derivatives, when the fraction of charged groups in the POEGMA block is about 5–25%. The charge fraction in the POEGMA block, and the tethering of the ionic groups, both play critical roles in driving the formation of the superlattice. This study highlights the accessibility of novel morphologies by introducing charges in a controlled manner.
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    Data for Threading-the-Needle: Compatibilization of HDPE/iPP blends with butadiene-derived polyolefin block copolymers
    (2023-07-31) Shen, Liyang; Diaz Gorbea, Gabriela; Danielson, Evan; Cui, Shuquan; Ellison, Christopher J; Bates, Frank S; bates001@umn.edu; Bates, Frank S; University of Minnesota Department Chemical Engineering and Material Science
    Management of the plastic industry is a momentous challenge, one that pits enormous societal benefits against an accumulating reservoir of nearly indestructible waste. A promising strategy for recycling polyethylene (PE) and isotactic polypropylene (iPP), constituting roughly half the plastic produced annually worldwide, is melt blending for reformulation into useful products. Unfortunately, such blends are generally brittle and useless due to phase separation and mechanically weak domain interfaces. Recent studies have shown that addition of small amounts of semicrystalline PE-iPP block copolymers (ca. 1 wt%) to mixtures of these polyolefns results in ductility comparable to the pure materials. However, current methods for producing such additives rely on expensive reagents, prohibitively impacting the cost of recycling these inexpensive commodity plastics. Here, we describe an alternative strategy that exploits anionic polymerization of butadiene into block copolymers, with subsequent catalytic hydrogenation, yielding E and X blocks that are individually melt miscible with PE and iPP, where E and X are poly(ethylene-ran-ethylethylene) random copolymers with 6% and 90% ethylethylene repeat units, respectively. Cooling melt blended mixtures of PE and iPP containing 1 wt% of the triblock copolymer EXE of appropriate molecular weight, results in mechanical properties competitive with the component plastics. Blend toughness is obtained through interfacial topological entanglements of the amorphous X polymer and semicrystalline iPP, along with anchoring of the E blocks through cocrystallization with the PE homopolymer. Significantly, EXE can be inexpensively produced using currently practiced industrial scale polymerization methods, offering a practical approach to recycling the world’s top two plastics.
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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 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 from: Accelerating self-consistent field theory of block polymers in a variable unit cell
    (2017-12-04) Arora, Akash; Morse, David C; Bates, Frank S; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D
    The data contain the results of all the SCFT calculations used to demonstrate the performance of the new algorithm that we devised in our paper: https://doi.org/10.1063/1.4986643
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    Data from: Commensurability and finite size effects in lattice simulations of diblock copolymers
    (2015) Arora, Akash; Morse, David; Bates, Frank S; Dorfman, Kevin D
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    Data from: Rapid conformational fluctuations in a model of methylcellulose
    (2017-10-27) Li, Xiaolan; Dorfman, Kevin D; Bates, Frank S; dorfman@umn.edu; Dorfman, Kevin D
    Methylcellulose is a thermoresponsive polymer that undergoes a morphological transition at elevated temperature, forming uniform diameter fibrils. However, the gelation mechanism is still unclear, in particular, at higher polymer concentrations. We use Langevin dynamics simulations to investigate a coarse-grained model for methylcellulose that produces collapsed ringlike structures in dilute solution with a radius close to the fibrils observed in experiments. We show that the competition between the dihedral potential and self-attraction causes these collapsed states to undergo a rapid conformational change, which helps the chain to avoid kinetic traps by permitting a transition between collapsed states. If the dihedral potential is removed, the chains do not escape from their collapsed configuration, whereas at high dihedral potentials, the chains cannot stabilize the collapsed state. We provide systematic data on the effect of the dihedral potential in a model of methylcellulose, and discuss the implication of these previously overlooked rapid conformational fluctuations on the spontaneous formation of high-aspect-ratio fibrils.
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    Data from: Thermal Processing of Diblock Copolymer Melts Mimics Metallurgy
    (2017-05-22) Kim, Kyungtae; Schulze, Morgan W; Arora, Akash; Lewis III, Ronald M; Hillmyer, Marc A; Dorfman, Kevin D; Bates, Frank S; dorfman@umn.edu; Dorfman, Kevin D
    Small-angle x-ray scattering experiments conducted with compositionally asymmetric low molar mass poly(isoprene)-b-poly(lactide) diblock copolymers reveal an extraordinary thermal history dependence. The development of distinct periodic crystalline or aperiodic quasicrystalline states depends on how specimens are cooled from the disordered state to temperatures below the order-disorder transition temperature. Whereas direct cooling leads to the formation of documented morphologies, rapidly quenched samples that are then heated from low temperature form the hexagonal C14 and cubic C15 Laves phases commonly found in metal alloys. Self-consistent mean-field theory calculations show that these, and other associated Frank-Kasper phases, have nearly degenerate free energies, suggesting that processing history drives the material into long-lived metastable states defined by self-assembled particles with discrete populations of volumes and polyhedral shapes.
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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: "Symmetry Breaking in Particle-Forming Diblock/Homopolymer Blends"
    (2020-06-23) Cheong, Guo Kang; Bates, Frank S; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Group
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    Predicting the phase behavior of ABAC tetrablock terpolymers: Sensitivity to Flory-Huggins interaction parameters
    (Polymer, 2018) Arora, Akash; Pillai, Naveen; Bates, Frank S; Dorfman, Kevin D