Browsing by Subject "Self-consistent field theory"
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Item 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 CEMSWe 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.Item Data for Equilibrium Phase Behavior of Gyroid-Forming Diblock Polymer Thin Films(2024-08-08) Magruder, Benjamin; Ellison, Christopher; Dorfman, Kevin; dorfman@umn.edu; Dorfman, Kevin; Dorfman Research GroupThe dataset contains the results of thin-film self-consistent field theory calculations for the double-gyroid phase and other related phases in AB diblock polymers. All results used to construct the figures in the referenced manuscript are included in this dataset, along with many of the scripts used to perform the analysis in the manuscript. To reduce the size of the dataset, we opted to include only the first and last field file in each parameter sweep, though we kept the corresponding summary file at every state point in every sweep, and included all necessary input files to regenerate the data if desired. The PSCF software package (C++ version) was used to generate this dataset (https://github.com/dmorse/pscfpp).Item Synthesis and Phase Behavior of Tetrablock Terpolymers(2016-12) Chanpuriya, SiddharthBlock copolymers are macromolecules formed by covalently joining two or more distinct polymer blocks that may be thermodynamically incompatible. The incompatibility drives segregation of the individual blocks on the molecular scale (5 – 100 nm), producing extraordinarily varied and complex morphologies. This thesis describes the synthesis and phase behavior characterization of tetrablock terpolymers composed of poly(styrene) (S), poly(isoprene) (I), and poly(ethylene oxide) (O) with an emphasis on ABAC-type polymers. Motivated by SCFT calculations, investigation into the phase behavior of sphere-forming SIS′O tetrablocks led to the identification of multiple ordered structures upon varying the symmetry parameter τ = NS/(NS + NS′), where N is the block degree of polymerization. Complementary data from dynamic mechanical spectroscopy, small angle X-ray scattering, and transmission electron microscopy yielded evidence for nine different spherical phases: FCC, HCP, BCC, rhombohedral (tentative), liquid-like packing, dodecagonal quasicrystal, and Frank–Kasper σ and A15, and simple hexagonal packing (HEXS). Close to the order-disorder transition, equilibrium morphologies are formed due to facile chain exchange between micelles. Transition to non-equilibrium behavior occurred several tens of degrees below the order-disorder transition where increased segregation strength between the O core and SIS′ corona arrests chain exchange between domains. Structure and thermodynamic stability of the HEXS phase were examined in greater detail and the phase was found to be especially stable in low-τ samples. Switching the block sequencing from SISO to ISIO led to an extinguishment in complex behavior as only BCC and hexagonally packed cylinders (HEXC) were identified as ordered phases. The decrease in morphological complexity was attributed to the formation of frustrated interfaces as the ISIO molecular architecture mandates contact between the most thermodynamically incompatible I and O blocks. Additionally, synthetic strategies capable of producing ABCA′-type tetrablocks with asymmetrically sized corona chains were developed. These results expand the monomer toolkit capable of producing new types of block polymers and provide a deeper glimpse into the fundamental principles that guide block polymer phase behavior.