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Browsing by Author "Dorfman Group"

Now showing 1 - 4 of 4
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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 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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    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 and Codes for Origins of the suppression of fibril formation in grafted methylcellulose solutions
    (2020-05-22) Sethuraman, Vaidyanathan; Dorfman, Kevin D; vsethura@umn.edu; Sethuraman, Vaidyanathan; Dorfman Group
    The data set consists of the codes used to generate and analyze the molecular dynamics trajectories along with the trajectory restart files and the files containing the data points for the figures in the article. It is released for the faithful reproduction of the data in the article.