This readme.txt file was generated on 2023-02-02 Recommended citation for the data: Dingwell, Claire, E.; Hillmyer, Marc, A.. (2023). Supporting data for Regiospecific and Linear Poly(ethylene-co-vinyl alcohol) via the Ring-Opening Metathesis Polymerization of 3-acetoxycyclooctene. Retrieved from the Data Repository for the University of Minnesota. http://doi.org/10.13020/vb1d-5r77. ------------------- GENERAL INFORMATION ------------------- 1. Title of Dataset: Supporting data for Regiospecific and Linear Poly(ethylene-co-vinyl alcohol) via the Ring-Opening Metathesis Polymerization of 3-acetoxycyclooctene 2. Author Information Author Contact: Claire Dingwell (dingw045@umn.edu) Name: Claire Dingwell Institution: University of Minnesota Email: dingw045@umn.edu ORCID: Name: Marc Hillmyer Institution: University of Minnesota Email: hillmyer@umn.edu ORCID: https://orcid.org/0000-0001-8255-3853 3. Date published or finalized for release: 2023-02-02 4. Date of data collection (single date, range, approximate date): 2020-09-26 to 2022-07-18 5. Geographic location of data collection: All data except barrier data: University of Minnesota, Minneapolis MN Barrier data: Center for Flexible Packaging: Clemson University, Clemson SC 6. Information about funding sources that supported the collection of the data: This research was supported partially by the DOW Chemical Company. 7. Overview of the data (abstract): Ethylene vinyl alcohol (EVOH) is an oxygen barrier polymer used to prevent premature degradation of food, pharmaceuticals, and other products due to its semi-crystallinity, strong intermolecular interactions, and consequently low free volume. EVOH is made using traditional free-radical copolymerization, which leads to little structural regularity. We use ring-opening metathesis polymerization (ROMP) to determine how regioregularity can be used in these copolymers to improve barrier properties of EVOH. A regioregular (head-to-tail) polymer was synthesized from ROMP of 3-acetoxycyclooctene, followed by hydrogenation and deacylation to give a linear, highly regioregular EVOH (PH3OHCOE) containing the equivalent of 75 mol % ethylene units. The same process was carried out with 5-acetoxycyclooctene, but the resulting polymer (PH5OHCOE) is regiorandom. Both polymers were compared to an industrial benchmark, EVOH-44, containing 44 mol % ethylene units. After processing, differential scanning calorimetry showed that the semi-crystalline PH3OHCOE had a higher melting temperature and enthalpy of melting compared to semi-crystalline PH5OHCOE, indicating that PH3OHCOE is more crystalline. This was confirmed by wide-angle X-ray scattering (WAXS). WAXS, rheological studies, and polarized optical microscopy showed that PH3OHCOE has a different crystal structure, higher levels of hydrogen-bonding between -OH groups, and a higher glass transition temperature compared to PH5OHCOE. These differences were also highlighted in their tensile behavior, where PH3OHCOE and EVOH-44 exhibited brittle failure compared to the ductile behavior observed for PH5OHCOE. Oxygen barrier testing showed that regioregular PH3OHCOE had an oxygen permeability more than a factor of 3 lower than regiorandom PH5OHCOE but still higher than EVOH-44, while water barrier testing showed that PH3OHCOE had the lowest water permeability, more than 6 times lower than EVOH-44. These results highlight the importance of regioregularity on the barrier properties of EVOH-like materials and show that structural improvements can lower oxygen permeability while maintaining low water permeability at low PVOH concentrations. -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: CC0 1.0 Universal (http://creativecommons.org/publicdomain/zero/1.0/) 2. Links to publications that cite or use the data: Dingwell, C. E.; Hillmyer, M. A. Regiospecific Poly(ethylene-Co-Vinyl Alcohol) by ROMP of 3‑Acetoxycyclooctene and Postpolymerization Modification for Barrier Material Applications. ACS applied polymer materials 2023, 5 (3), 1828–1836. https://doi.org/10.1021/acsapm.2c01918. 3. Was data derived from another source? If yes, list source(s): 4. Additional related data collected that was not included in the current data package: POM data was collected, but the videos made are located directly in the supporting information of the paper. No raw data exists for these. 5. Are there multiple versions of the dataset? No 6. Terms of Use: Data Repository for the U of Minnesota (DRUM) By using these files, users agree to the Terms of Use. https://conservancy.umn.edu/pages/drum/policies/#terms-of-use --------------------- DATA & FILE OVERVIEW --------------------- File List: Filename: SI-Regiospecific and Linear EVOH via the ROMP of 3AcCOE.zip Filename: README.txt Abbreviation Descriptions and data files organization: General Notes: File names use the naming conventions from the paper. Molar mass is listed for PH3OHCOE to differentiate between varying masses. P3AcCOE - poly(3-acetylcyclooctene) P5AcCOE - poly(5-acetylcyclooctene) PH3AcCOE - poly(hydrogenated-3-acetylcyclooctene) PH5AcCOE - poly(hydrogenated-5-acetylcyclooctene) PH3OHCOE - poly(hydrogenated-3-hydroxycyclooctene) PH5OHCOE - poly(hydrogenated-5-hydroxycyclooctene) EVOH-44 - ethylene vinyl alcohol with 44 mol % ethylene Wide angle X-ray Scattering - WAXS Nuclear Magnetic Resonance Spectroscopy -NMR Size Exclusion Chromatography - SEC Thermogravimetric Analysis - TGA Variable Temperature - VT Dynamic Mechanical Thermal Analysis - DMTA Differential Scanning Calorimetry - DSC Infrared Spectroscopy - IR Files Contained: Files are sorted by Analysis Type. WAXS Data - The raw data is in .xlsx files to be opened in Excel for the 1D spectra. 2theta (\'b0) values vs intensity (a.u.) are given for all three files. 2D spectra are also included (raw Bruker files). These can be opened in Datasqueeze. NMR data - The raw data is listed here for each polymer type. They are .fid files and can be opened in NMR analysis software like mNOVa or iNMR. SEC data - The raw data is in .csv or .xlxs Excel format for each polymer. Data shows retention time (min) vs. RI signal for each sample. Chemdraw data includes a .jpg and a raw Chemdraw file for the paper. All chemdraw figures were drawn in one file for this manuscript. TGA data - The raw data is in .xlsx Excel format. At the top of each file is the sample mass at the beginning of analysis. The four columns included are time (min), temperature (\'b0C), sample weight (mg), and mass loss (%) where mass loss was calculated by the sample weight over the initial sample mass. VT WAXS - The raw data is shown in .csv files with q values (inverse angstroms) vs intensity (a.u.) given for each sample. The temperature at which the scans were taken is included in the title. Shear Rheology - The raw data is shown in .xlsx Excel files for both strain and frequency sweeps. DMTA - The raw data is shown in Excel files and include all data collected from the instrument for each run, where each column is labelled with units and title.\ Tensile data - The raw data is shown in .csv files and include the sample size and temperature information, followed by instrument data collected for each sample in the complete set, labelled by number. \ DSC - The raw data is given in .xls files. Each sheet represents the step in the sequence, where ramp steps show the rate of heating or cooling. The time, temperature, and heat flow are given in each column. \ IR - The raw data is given in .xlsx files in two columns for wavenumber vs. transmittance. -------------------------- METHODOLOGICAL INFORMATION -------------------------- Description of methods used for collection, generation, and processing of data: Experimental methods are described in the supporting information word document for Regiospecific and Linear Poly(ethylene-co-vinyl alcohol) via the Ring-Opening Metathesis Polymerization of 3-acetoxycyclooctene. People involved with sample collection, processing, analysis and/or submission: Claire Dingwell: All data except room-temperature WAXS data and barrier data. Geoffrey Rojas: Room temperature WAXS on the Bruker D8 Discover. Donald Massey: Oxygen and water vapor barrier data. ----------------------------------------- DATA-SPECIFIC INFORMATION -----------------------------------------