Browsing by Author "Dorfman Research Group"
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Item Data files for Liquid-Like States in Micelle-Forming Diblock Copolymer Melts(2023-07-06) Dorfman, Kevin D; Wang, Zhen-Gang; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research GroupThese are the SCFT output and processed files reported in this paper. Instructions for regenerating all intermediate data files are also included.Item Data for "Stability of Cubic Single Network Phases in Diblock Copolymer Melts"(2022-07-25) Chen, Pengyu; Mahanthappa, Mahesh K; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research GroupThis dataset contains the self-consistent field theory (SCFT) simulation results and data for geometric analysis in "Stability of cubic single networks in diblock copolymer melts" by Chen et. al. (DOI: 10.1002/pol.20220318). SCFT was used to investigate the stability of cubic single and double network phases. Geometric analysis, including the calculations of mean curvatures and interfacial areas per unit volume of the domain interface, was used to understand the metastability of the single network phases. With this dataset, users should be able to regenerate the calculations and figures that appeared in the paper.Item 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 GroupThis 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.Item Data for "The disordered micelle regime in a conformationally asymmetric diblock copolymer melt"(2021-10-21) Cheong, Guo Kang; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research GroupData appearing in the publication "The disordered micelle regime in a conformationally asymmetric diblock copolymer melt". This paper reports Monte Carlo Field Theoretic Simulation (MC-FTS) results for diblock copolymers in the sphere-forming region of the phase diagram. The archived data are the post-processed trajectories. Owing to their size, the raw trajectories for the fields are not stored.Item Data for Mechanism of Escape of a Single Chain from a Diblock Copolymer Micelle(2022-12-19) Seeger, Sarah C; Lodge, Timothy P; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research GroupSimulation input files and processed data appearing in the related manuscript.Item 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 GroupProcessed simulation data appearing in the related manuscript.Item Input and data for "Simulating precursor steps for fibril formation in methylcellulose solutions"(2019-05-08) Sethuraman, Vaidyanathan; Dorfman, Kevin D; dorfman@umn.edu; Dorfman, Kevin D; Dorfman Research GroupWe use coarse-grained molecular dynamics simulations to study the precursor steps for fibril formation in methylcellulose solutions. Simulations of ring stacking between two collapsed methylcellulose chains demonstrate the existence of a capture radius that is much larger than that predicted by polymer diffusion alone. When two rings are in very close proximity, they stack together to form a fibril precursor. Simulations of stacks of such rings suggest that this structure is metastable. In contrast, chains that are within the capture radius but not in close proximity, as well as for systems containing both ringlike and relaxed chains, fibril-like structures form via a distinctly different mechanism. Irrespective of their initial arrangement, the chains undergo two specific conformational changes: (i) a part of either a ring or a randomly coiled chain splays out and (ii) the splayed chain subsequently engulfs a nearby chain if it is within a certain capture distance. The latter results are consistent with recent experimental measurements of fibril formation by short methylcellulose chains, which suggests the formation of a twisted bundle.