Browsing by Author "University of Minnesota Department of Chemistry"
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Item Electronic structure data for ³A´ and ³A´´ N₂O(2020-10-28) Lin, Wei; Varga, Zoltan; Song, Guoliang; Paukku, Yuliya; Truhlar, Donald G; truhlar@umn.edu; Truhlar, Donald G; University of Minnesota Department of ChemistryThis dataset constitutes the electronic structure data that was fitted to obtain global reactive potential energy surfaces (PESs) for Born-Oppenheimer collisions of oxygen atoms with nitrogen molecules. In particular it contains data for the lowest-energy ³Α´ and ³A´´ PESs for the high-energy reaction N₂(X ¹Σ) + O(³P) → NO(X ²Π) + N(⁴S); these potential energy surfaces can serve to generate forces for dynamics calculations. The data was obtained by multireference configuration interaction (MRCI) calculations that were improved by a dynamically scaled external correlation (DSEC) term. The MRCI calculations are based on wave functions obtained from state-averaged complete active space self-consistent-field calculations for 2280 geometries for the three lowest ³A´´ states and for 2298 geometries for the three lowest ³A´ states. The lowest-energy ³A´ and ³A´´ state at each of these geometries was then improved by applying the DSEC method to all MRCI points.Item Supporting data for Chemically Recyclable Linear and Branched Polyethylenes Synthesized from Stoichiometrically Self-balanced Telechelic Polyethylenes(2024-02-01) Jang, Yoon-Jung; Nguyen, Sam; Hillmyer, Marc A; hillmyer@umn.edu; Hillmyer, Marc A; University of Minnesota Department of ChemistryThese files contain primary data along with associated output from instrumentation supporting all results of the referenced paper.Item Supporting data for Core−Shell Gyroid in ABC Bottlebrush Block Terpolymers(2023-05-25) Cui, Shuquan; Zhang, Bo; Shen, Liyang; Bates, Frank S; Lodge, Timothy P; lodge@umn.edu; Lodge, Timothy P; University of Minnesota Department of ChemistryThese files contain primary data supporting all results reported in Cui et al. "Core−shell gyroid in ABC bottlebrush block terpolymers." A series of bottlebrush block polymers containing 24 PEP-PS diblock copolymers and 109 PEP-PS-PEO triblock terpolymers were synthesized by ring-opening metathesis polymerization (ROMP) of norbornene-functionalized poly(ethylene-alt-propylene) (PEP), poly(styrene) (PS), and poly(ethylene oxide) (PEO) macromonomers. The molecular weights of the three macromonomers were around 1 kg/mol. The relatively modest total backbone degrees of polymerization ranged from ca. 20 to 40. Morphologies of these bottlebrush block polymers were characterized by small-angle X-ray scattering (SAXS). The PEP-PS diblocks exhibited only cylindrical (HEX) and lamellar (LAM) morphologies; the desired network phases did not appear in these materials, consistent with previous experimental studies. However, adding variable-length bottlebrush PEO blocks to diblocks containing 30% to 50% PS led to a substantial core-shell double gyroid (GYR) phase window in the ternary phase portrait. Encouragingly, the GYR unit cell dimensions increased almost linearly with the backbone degree of polymerization, portending the ability to access larger network dimensions than previously obtained with linear block polymers. This finding demonstrates a periodic network phase in bottlebrush block polymers for the first time and highlights extraordinary opportunities associated with applying facile ROMP chemistry to multiblock bottlebrush polymers.Item Supporting Data for High Performance Star Block Aliphatic Polyester Thermoplastic Elastomers using PDLA-b-PLLA Stereoblock Hard Domains(2023-09-07) Liffland, Stephanie; Kumler, Margaret; Hillmyer, Marc A.; hillmyer@umn.edu; Hillmyer, Marc A.; University of Minnesota Department of ChemistryThese files contain primary data along with associated output from instrumentation supporting all results reported in "High Performance Star Block Aliphatic Polyester Thermoplastic Elastomers using PDLA-b-PLLA Stereoblock Hard Domains" by Liffland et al. Star block (ABC)4 terpolymers consisting of a rubbery poly(γ-methyl-ε-caprolactone) (PγMCL) (C) core and hard poly(L-lactide) (PLLA) (B) and poly(D-lactide) (PDLA) (A) end-blocks with varying PDLA to PLLA block ratios were explored as high-performance, sustainable, aliphatic polyester thermoplastic elastomers (APTPEs). The stereocomplexation of the PDLA/PLLA blocks within the hard domains provided the APTPEs with enhanced thermal stability and an increased resistance to permanent deformation compared to non-stereocomplex analogs. Variations in the PDLA:PLLA block ratio yielded tunable mechanical properties likely due to differences in the extent and location of stereocomplex crystallite formation as a result of architectural constraints. This work highlights the improvements in mechanical performance due to stereocomplexation within the hard domains of these APTPEs and the tunable nature of the hard domains to significantly impact material properties, furthering the development of sustainable materials that are competitive with current industry standard materials.Item Supporting data for Preparation and characterization of H-shaped polylactide(2024-05-16) Zografos, Aristotelis; Maines, Erin, M; Hassler, Joseph, F; Bates, Frank, S; Hillmyer, Marc, A; hillmyer@umn.edu; Hillmyer, Marc, A; University of Minnesota Department of ChemistryThese files contain primary data along with associated output from instrumentation supporting all results reported in Zografos et al. Preparation and Characterization of H-Shaped Polylactide. In Zografos et al. we developed an efficient strategy for synthesizing H-polymers. An H-polymer has an architecture that consists of four branches symmetrically attached to the ends of a polymer backbone, similar in shape to the letter ‘H’. Here, a renewable H-polymer efficiently synthesized using only ring-opening transesterification is demonstrated for the first time. The strategy relies on a tetrafunctional poly(±-lactide) macroinitiator, from which four poly(±-lactide) branches are grown simultaneously. Proton nuclear magnetic resonance (1H-NMR) spectroscopy, size exclusion chromatography (SEC), and matrix assisted laser desorption/ionization (MALDI) spectrometry were used to verify the macroinitiator purity. Branch growth was probed using 1H-NMR spectroscopy and SEC to reveal unique transesterification phenomena that can be controlled to yield architecturally pure or more complex materials. H-shaped PLA was prepared at the grams scale with a weight average molar mass Mw > 100 kg/mol and narrow dispersity Ð < 1.15. Purification involved routine precipitations steps, which yielded products that were architecturally relatively pure (~93%). Small-amplitude oscillatory shear and extensional rheology measurements were used to demonstrate the unique viscoelastic behavior associated with the H-shaped architecture.Item Supporting Information for Mechanism of Methanol Dehydration Catalyzed by Al8O12 Nodes assisted by Linker Amine Groups of the Metal-Organic Framework CAU-1(2022-06-13) Yang, Dong; Chheda, Saumil; Lyu, Yinghui; Li, Ziang; Xiao, Yu; Siepmann, J Ilja; Gagliardi, Laura; Gates, Bruce C; lgagliardi@uchicago.edu; Gaglairdi, Laura; University of Chicago Department of Chemistry; University of Chicago Pritzker School of Molecular Engineering; University of Chicago Chicago Center for Theoretical Chemistry; University of Minnesota Department of Chemical Engineering and Materials Science; University of Minnesota Department of Chemistry; University of Minnesota Chemical Theory CenterThis repository contains the XYZ files of the structures optimized using density functional theory for the investigation of methanol dehydration mechanism catalyzed by metal-organic framework CAU-1.