Data supporting Interfacial Failure in Graft Block Copolymer-Reinforced Polymer Blends
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2024
2024
2024
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Dorfman, Kevin D
dorfman@umn.edu
dorfman@umn.edu
Abstract
The data archived here includes all results from the post-processing analysis of molecular dynamics simulations referenced in the attached paper titled "Interfacial Failure in Graft Block Copolymer-Reinforced Polymer Blends." This dataset offers a reusable computational framework and data resource for exploring structure–property relationships in graft copolymer-reinforced polymer–polymer interfaces, across a wide range of copolymer architectures and loading.
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We have conducted coarse-grained molecular dynamics simulations using open-source software HOOMD-blue and an open-source Python package developed by our group, “polymer-md” (https://github.com/Ashutoshknehete/polymer-md). The dataset (“data_final.zip”) includes a few examples of generated raw simulation data in “workspace.zip” that guide the user toward reproducing simulation trajectories from scratch. The dataset also contains the entire ensemble-averaged simulation data (“aggregate_all.zip”) across all copolymer-specific parameters varied in our study. In addition, the ensemble-averaged simulation data for homopolymers and bare-interface systems are provided (“homopolymer.zip”,“no_copolymer.zip”). A summary of the data before deformation is also provided for all copolymer architectures (“entanglement_data.zip”); and a script (generate_entanglement_data.py) to generate this data is included. Tool used for entanglement analysis (“Z1+.zip”) is included (reference: doi: 10.17632/m425t6xtwr.1). All relevant scripts for creating a workspace comprised of simulation state points (“init_project.py”), running simulations (“project_job.py”, “project_job_homopolymer.py”), managing simulation workflow (“clear_failed.py”), processing raw data (“project_job.py,” “results.py”), generating ensemble-averaged data (“project_aggregate.py”, “project_aggregate_homopolymer.py”), processing ensemble-averaged data (“results.py”), visualizing simulation trajectories (“system_my.ovito”), and visualizing ensemble-averaged data to generate figures (“plot_model.py”) are included, allowing for reproducibility and extension of the work. Spreadsheets summarizing results are also provided (“meltdata.csv,” “aggregate_all/master_data.xlsx”, “homopolymer/agg-06e674e4bf4e78446cce2901a25f3fc8/master_data_hp.xlsx”).
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CC0 1.0 Universal
http://creativecommons.org/publicdomain/zero/1.0/
http://creativecommons.org/publicdomain/zero/1.0/
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ACS Petroleum Research Fund under Grant PRF No. 66459-ND6
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Nehete, Ashutosh K; Bates, Frank S; Dorfman, Kevin D. (2025). Data supporting Interfacial Failure in Graft Block Copolymer-Reinforced Polymer Blends. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/yk9j-ww69.
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