Browsing by Subject "self-consistent field theory"

Now showing 1 - 3 of 3
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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 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 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.