Browsing by Author "Morse, David C"

Now showing 1 - 9 of 9
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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 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 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 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 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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    Mac OS-X Executable for PSCF
    (Macromolecules, 2016) Arora, Akash; Morse, David C; Dorfman, Kevin D
    This is the PSCF executable referenced in the paper. A link is provided at http://pscf.cems.umn.edu and this deposit is the permanent archive.
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    Simulation data for "Adsorption of Charge Sequence-Specific Polydisperse Polyelectrolytes"
    (2021-05-28) Sethuraman, Vaidyanathan; Zheng, David; Morse, David C; Dorfman, Kevin D; vsethura@umn.edu; Sethuraman, Vaidyanathan; Dorfman Lab
    Simulation data and codes for reproducing the data in the paper titled "Adsorption of Charge Sequence-Specific Polydisperse Polyelectrolytes".
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    Simulation data for "Influence of charge sequence on the adsorption of polyelectrolytes to oppositely-charged polyelectrolyte brushes"
    (2019-06-20) Sethuraman, Vaidyanathan; McGovern, Michael; Morse, David C; Dorfman, Kevin D; vsethura@umn.edu; Sethuraman, Vaidyanathan; Dorfman Group
    When a solution of polyanionic chains is placed in contact with a polycationic brush, the polyanions adsorb into the brush. We investigate the influence of the charge sequences of the free and bound species on the thermodynamics of polyelectrolyte adsorption. As model systems, we consider free and brush polyelectrolytes with either block or alternating charge sequences, and study the adsorption process using coarse-grained Langevin dynamics with implicit solvent, explicit counterions, and excess salt. Free energy, internal energy, and entropy of adsorption are computed using umbrella sampling methods. When the number of polyanions exceed the number of polycations, the brush becomes overcharged. Free chains adsorb most strongly when both free and tethered chains have a block charge sequence, and most weakly when both species have an alternating sequence. Adsorption is stronger when the free polyanion has a block sequence and the tethered polycation is alternating than in the reverse case of an alternating free polymer and a tethered block copolymer. Sequence-dependent effects are shown to be largely energetic, rather than entropic, in origin.
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    Supporting data for Effects of Segment Length Asymmetry in Ternary Diblock Co-polymer-Homopolymer Mixtures
    (2020-07-30) Yadav, Mridul; Morse, David C; Bates, Frank S; yadav051@umn.edu; Yadav, Mridul; Morse Research Group University of Minnesota
    This data set contains data files and scripts to generate results reported in "Effects of Segment Length Asymmetry in Ternary Diblock Copolymer−Homopolymer Mixtures" by Yadav et al. Self-consistent field theory was used to study the effect of asymmetry between A and B statistical segment lengths on interfacial properties and phase behavior in ternary mixtures of AB diblock co-polymers, A homopolymers, and B homopolymers. We consider systems with volumetrically symmetric homopolymers and co-polymer, in which a difference between A and B statistical segment length is the only source of asymmetry between A and B monomers. The sign of the spontaneous curvature of monolayer interfaces between A- and B-rich homopolymer domains is shown to depend on the ratio of co-polymer to homopolymer chain lengths: Interfaces preferentially curve toward the component with a higher statistical segment length when the homopolymer lengths are greater than or comparable to the co- polymer length (as also found in diblock co-polymer melts) but curve away from this component when the homopolymers are much shorter than the co-polymer.