1,721,063 research outputs found
1D SAXS indexing macro for Igor Pro
No full textInstallation instructions, how to use the program and troubleshooting are found in the Readme. See link to simulate 2D diffraction data: https://hdl.handle.net/11299/223279This code was developed for the facile analysis of 1D SAXS data collected from ordered materials in Igor Pro. A robust file loading algorithm is included, allowing for rapid generation of publication quality stack plots. Also included is a straightforward indexing macro, enabling indexing of 1D SAXS data to a variety of phases. New phases can be added with minimal effort and multiple indexing options are included (e.g., ticks, lines, color, etc.), minimizing time spent analyzing data and producing plots for presentations or publications.NSF DMR-1801993NSF GRFP-00039202Lindsay, Aaron P; Mueller, Andreas J; Mahanthappa, Mahesh K; Lodge, Timothy P; Bates, Frank S. (2021). 1D SAXS indexing macro for Igor Pro. Retrieved from the University Digital Conservancy, https://doi.org/10.13020/9m8p-pv93
Data supporting: "Symmetry Breaking in Particle-Forming Diblock/Homopolymer Blends"
No full textInput and output files for self-consistent field theory calculations compatible with Polymer Self-Consistent Field (PSCF)Cheong, Guo Kang; Bates, Frank S; Dorfman, Kevin D. (2020). Data supporting: "Symmetry Breaking in Particle-Forming Diblock/Homopolymer Blends". Retrieved from the University Digital Conservancy, https://doi.org/10.13020/xfwb-9k72
Wigner-Seitz Cell generation and calculations in MATLAB
No full textVoronoi (Wigner-Seitz) cells and related calculations can be performed using VoronoiTesselation.m. The code is heavily commented with instructions included. Sample .xtl structure files exported from Vesta are included for various crystals and are readily loaded into the program.
2D diffraction patterns can be simulated using the associated diffraction.m script. The angle of the structure relative to an incident beam is readily changed and various structures can be examined using the same structure loading algorithms used for VoronoiTesselation.m. See link to index 1D SAXS data: https://hdl.handle.net/11299/223278This series of MATLAB codes was developed to generate publication-quality Wigner-Seitz cells for a variety of structures. These are frequently desired for self-assembled micellar systems, wherein the geometry of the Wigner-Seitz cell plays a role in the emergence of several packings. The main algorithm (VoronoiTesselation.m) is generalized, allowing specification of lattice positions and parameters or the upload of these values from a .xtl file exported from Vesta. Added is the ability to determine various cell parameters, including the coordination number, area/volume, and the second-moment volume, which is proportional to the stretching moment for polymer chains stretched from the cell center to the cell edges. A simple algorithm for simulation of 2D diffraction patterns is also included (diffraction.m).NSF DMR-1801993NSF GRFP-00039202Lindsay, Aaron P; Mueller, Andreas J; Mahanthappa, Mahesh K; Lodge, Timothy P; Bates, Frank S. (2021). Wigner-Seitz Cell generation and calculations in MATLAB. Retrieved from the University Digital Conservancy, https://doi.org/10.13020/5bdw-8r09
Supporting data for Consequences of Grafting Density on the Linear Viscoelastic Behavior of Graft Polymers
No full textThe folder below include the NMR, SEC, DSC, SAXS, and rheology data for all reported samples. The zipped folder contains each series of data in a subfolder, and the readme file further describes the individual files.These files contain data along with associated output from instrumentation supporting all
results reported in Haugan et. al. "Consequences of Grafting Density on the Linear Viscoelastic Behavior of Graft Polymers." In Haugan et. al. we found: The linear viscoelastic behavior of poly(norbornene)-graft-poly(±-lactide) was investigated as a function of grafting density and overall molar mass. Eight sets of polymers with grafting densities ranging from 0–100% were synthesized by living ring-opening metathesis copolymerization. Within each set, the graft chain molar mass and spacing between grafts were fixed while the total backbone length was varied. Dynamic master curves reveal that these polymers display Rouse and reptation dynamics with a sharp transition in the zero-shear viscosity data demonstrating that grafting density strongly impacts the entanglement molar mass. The entanglement modulus (Ge) scales with inverse grafting density (ng) as Ge ~ ng1.2 and Ge ~ ng0 in accordance with scaling theory in the high and low grafting density limits, respectively. However, a sharp transition between these limiting behaviors occurs, which does not conform to existing theoretical models for graft polymers. A molecular interpretation based on thin flexible chains at low grafting density and thick semiflexible chains at high grafting density anticipates the sharp transition between the limiting dynamical regimes.NSF CHE-1413862Haugan, Ingrid N; Maher, Michael J; Chang, Alice B; Lin, Tzu-Pin; Grubbs, Robert H; Hillmyer, Marc A; Bates, Frank S. (2018). Supporting data for Consequences of Grafting Density on the Linear Viscoelastic Behavior of Graft Polymers. Retrieved from the University Digital Conservancy, https://doi.org/10.13020/D6T97M
Supporting data for Star-to-bottlebrush transition in extensional and shear deformation of unentangled polymer melts
No full textThe data folder contains all rheology data (SAOS, steady shear, extensional), as well as differential scanning calorimetry, small-angle x-ray scattering, and size-exclusion chromatography data. Nomenclature is consistent with that used in the manuscript. See the readme.txt file for further details.These files contain primary data along with associated output from instrumentation supporting all results reported in Zografos et al. "Star-to-bottlebrush transition in extensional and shear deformation of unentangled polymer melts." A series of model poly((±)-lactide) (PLA) graft copolymers were synthesized using ring-opening metathesis polymerization and used to probe the star-to-bottlebrush transition in shear and extensional flows. Ten samples with backbone degrees of polymerization 10 70). The onset of melt strain hardening occurs at a timescale equivalent to the Rouse time of the backbone. A molecular interpretation of these results builds upon recent speculation related to strain-induced increases in interchain friction in bottlebrush polymers. These findings will be useful in designing bottlebrush melts to strain harden, which is critical in various types of processing methods involving extensional flows, including foaming, 3D printing, and film-blowing.National Science Foundation, CHE-1901635National Science Foundation, DGE-1839286National Institutes of Health, S10OD011952U.S. Department of Energy Office of Science, DE-AC02-06CH11357Zografos, Aristotelis; All, Helena A; Chang, Alice B; Hillmyer, Marc A; Bates, Frank S. (2023). Supporting data for Star-to-bottlebrush transition in extensional and shear deformation of unentangled polymer melts. Retrieved from the University Digital Conservancy, https://doi.org/10.13020/y7as-3w53
Data from: Accelerating self-consistent field theory of block polymers in a variable unit cell
No full textInput files that are required to perform the SCFT calculations using the open source package called PSCF (Polymer Self-Consistent Field Theory) available at http://pscf.cems.umn.edu/. It also contains the output converged files of all the simulation tests that we ran using PSCF. More information about PSCF, including links to the user manual and source code, is available at https://morse.cems.umn.edu/morse/code/pscf/home.php.html.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/10.1063/1.4986643National Science Foundation (Grant No. DMR-1333669)Arora, Akash; Morse, David C; Bates, Frank S; Dorfman, Kevin D. (2017). Data from: Accelerating self-consistent field theory of block polymers in a variable unit cell. Retrieved from the University Digital Conservancy, https://doi.org/10.13020/D6GT1D
Supporting data for "Physical Aging of Polylactide Based Graft Block Polymers"
No full textAll of the primary data files for the data reported is included in the file. These data are presented in two ways: sorted by data type and sorted by figure.These files contain primary data along with associated output from instrumentation supporting all results reported in Haugan et al. Physical Aging of Polylactide Based Graft Block Polymers. In Haugan et al. we found:
Graft block polymers (BCPs) with poly(4-methylcaprolactone)-block-poly(lactide) (P4MCL-PLA) side chains containing 80 to 100% PLA content were synthesized with the aim of producing tough and sustainable plastics. These graft BCPs experience physical aging and become brittle over time. For short aging times, ta, the samples are ductile and shear yielding is the primary deformation mechanism. A double yield phenomenon emerges at intermediate ta where the materials deform by crazing followed by shear yielding. At long ta the samples become brittle and fail after crazing. PLA content strongly governs the time to brittle failure, where a 100% PLA graft polymer embrittles in 1 day, an 86% PLA graft BCP embrittles in 35 days, and at 80% PLA the material remains ductile after 210 days. Molecular architecture is also a factor in increasing the persistence of ductility with time; a linear triblock ages three times faster than a graft BCP with the same PLA content. SAXS and TEM analysis reveal the role of the rubbery P4MCL domains in initiating crazing by cavitation. Pre-straining the graft BCPs also significantly toughens these glassy materials. Physical aging induced embrittlement is eliminated in all the pre-strained polymers, which remain ductile after aging for 60 days. The pre-strained graft BCPs also demonstrate shape memory properties. When heated above Tg the stretched polymer within seconds returns to its original shape and recovers the original mechanical properties of the unstrained material. These results demonstrate that graft BCPs can be used to make tough, durable, and sustainable plastics and highlight the importance of understanding the mechanical performance of sustainable plastics over extended periods of time following processing.National Science Foundation, CHE-1413862Haugan, Ingrid; Lee, Bongjoon; Maher, Michael; Zografos, Aristotelis; Schibur, Haley; Jones, Seamus; Hillmyer, Marc; Bates, Frank. (2019). Supporting data for "Physical Aging of Polylactide Based Graft Block Polymers". Retrieved from the University Digital Conservancy, https://doi.org/10.13020/0ym0-th31
Supporting Data for Compatibilization of iPP/PS Blends with Diblock and Triblock Copolymers
No full textThe data folder contains all data of the figures in the article and SI appendix, including nuclear magnetic resonance (NMR), size exclusion chromatography (SEC), differential scanning calorimetry (DSC), and stress-strain data. See the readme.txt file for further details.Mechanical recycling of plastics benefits from block copolymer compatibilizers, yet a limited understanding of optimal polymer design hinders widespread applications. In this study, we synthesized poly(styrene)-block-poly(ethylene-ran-ethylethylene) (SX) diblock and SXS triblock copolymers via sequential anionic polymerization followed by catalytic hydrogenation and investigated their effectiveness in compatibilizing semicrystalline isotactic polypropylene (iPP) blended with glassy polystyrene (PS). By tuning the S block molecular weight (10–80 kDa) and block architecture (diblock vs. triblock), we probed the underlying compatibilization mechanisms. Our findings corroborate the recently proposed “threading-the-needle” mechanism of engagement between the X block and iPP. A new mechanism for creating ductility in the semicrystalline iPP matrix without stress transfer across the phase-separated interface with PS is demonstrated with SX diblock copolymer. Remarkably, incorporating just 0.1 wt % SX diblock enhances ductility in blends containing 20% PS (strain at break εb > 400%) through dissipating strain energy thereby suppressing void formation upon deformation. This study provides fresh insights into the design of block copolymers for blend compatibilization and toughening.This work was supported by the National Science Foundation under grant DMR-2304179. Parts of this work were carried out in the Characterization Facility, University of Minnesota, which receives partial support from the NSF through the MRSEC (Award Number DMR-2011401) and the NNCI (Award Number ECCS-2025124) programs. Parts of this work were carried out in the Polymer Characterization and Processing Facility, University of Minnesota, which has received capital equipment funding from the National Science Foundation through the UMN MRSEC under Award Number DMR-2011401. 1H NMR spectra were collected on a Bruker Avance II HD 400 MHz spectrometer purchased by the Office of the Vice President of Research, the College of Science of and Engineering, and the Department of Chemistry at the University of Minnesota.Jeong, Daun; Cui, Shuquan; Jahan, Nusrat; Ellison, Christopher J; Bates, Frank S. (2026). Supporting Data for Compatibilization of iPP/PS Blends with Diblock and Triblock Copolymers. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/z963-ve42
Data for Threading-the-Needle: Compatibilization of HDPE/iPP blends with butadiene-derived polyolefin block copolymers
No full textThe data folder contains all data of the figures in the article and SI appendix, including nuclear magnetic resonance (NMR), size exclusion chromatography (SEC), differential scanning calorimetry (DSC), rheology, tensile testing, scanning electron microscopy (SEM) and atomic force microscopy (AFM) data. See the readme.txt file for further details.Management of the plastic industry is a momentous challenge, one that pits enormous societal benefits against an accumulating reservoir of nearly indestructible waste. A promising strategy for recycling polyethylene (PE) and isotactic polypropylene (iPP), constituting roughly half the plastic produced annually worldwide, is melt blending for reformulation into useful products. Unfortunately, such blends are generally brittle and useless due to phase separation and mechanically weak domain interfaces. Recent studies have shown that addition of small amounts of semicrystalline PE-iPP block copolymers (ca. 1 wt%) to mixtures of these polyolefns results in ductility comparable to the pure materials. However, current methods for producing such additives rely on expensive reagents, prohibitively impacting the cost of recycling these inexpensive commodity plastics. Here, we describe an alternative strategy that exploits anionic polymerization of butadiene into block copolymers, with subsequent catalytic hydrogenation, yielding E and X blocks that are individually melt miscible with PE and iPP, where E and X are poly(ethylene-ran-ethylethylene) random copolymers with 6% and 90% ethylethylene repeat units, respectively. Cooling melt blended mixtures of PE and iPP containing 1 wt% of the triblock copolymer EXE of appropriate molecular weight, results in mechanical properties competitive with the component plastics. Blend toughness is obtained through interfacial topological entanglements of the amorphous X polymer and semicrystalline iPP, along with anchoring of the E blocks through cocrystallization with the PE homopolymer. Significantly, EXE can be inexpensively produced using currently practiced industrial scale polymerization methods, offering a practical approach to recycling the world’s top two plastics.Funding for this work was provided by the Center for Sustainable Polymers, a NSF-supported Center for Chemical Innovation (CHE- 1901635). Parts of the work were carried out in the Characterization Facility, University of Minnesota, which receives partial support from the NSF through the MRSEC (Award Number DMR-2011401) and the NNCI (Award Number ECCS- 2025124) programs.Shen, Liyang; Diaz Gorbea, Gabriela; Danielson, Evan; Cui, Shuquan; Ellison, Christopher J; Bates, Frank S. (2023). Data for Threading-the-Needle: Compatibilization of HDPE/iPP blends with butadiene-derived polyolefin block copolymers. Retrieved from the University Digital Conservancy, https://doi.org/10.13020/3h6p-zn30
Data from: Commensurability and finite size effects in lattice simulations of diblock copolymers
No full textArora, Akash; Morse, David; Bates, Frank S; Dorfman, Kevin D. (2015). Data from: Commensurability and finite size effects in lattice simulations of diblock copolymers. Retrieved from the University Digital Conservancy, https://hdl.handle.net/11299/172593
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