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Creators/Authors contains: "Osti, Naresh C."

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  1. Strongly anharmonic low-energy phonons enable the fast diffusion of Na ions in the solid-state electrolyte compound Na3PS4.

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  2. null (Ed.)
    We incorporated polymer-grafted nanoparticles into ionic and zwitterionic liquids to explore the solvation and confinement effects on their heterogeneous dynamics using quasi-elastic neutron scattering (QENS). 1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (HMIM-TFSI) mixed with deuterated poly(methyl methacrylate) (d-PMMA)-grafted nanoparticles is studied to unravel how dynamic coupling between PMMA and HMIM-TFSI influence the fast and slow diffusion characteristics of the HMIM + cations. The zwitterionic liquid, 1-butyl-3-methyl imidazole-2-ylidene borane (BMIM-BH 3 ) is critically selected and mixed with PMMA-grafted nanoparticles for comparison in this work as its ions do not self-dissociate and it does not couple with PMMA through ion-dipole interactions as HMIM-TFSI does. We find that long-range unrestricted diffusion of HMIM + cations is higher in well-dispersed particles than in aggregated particle systems, whereas the localized diffusion of HMIM + is measured to be higher in close-packed particles. Translational diffusion dynamics of BMIM-BH 3 is not influenced by any particle structures suggesting that zwitterions do not interact with PMMA. This difference between two ionic liquid types enables us to decouple polymer effects from the diffusion of ionic liquids, which is integral to understand the ionic transport mechanism in ionic liquids confined in polymer-grafted nanoparticle electrolytes. 
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  3. Abstract

    This effort provides a multifaceted analysis of the structural changes and material dynamics of thermally driven softening and curing of three distinct phthalonitrile (PN) resins that cross‐link into thermally stable and oxidation‐resistant thermosets. Although this material system has yielded a large subset of fire‐retardant composites that require facile processing and low‐temperature curing, to date, insufficient information had been available on the fundamental processes that drive their softening and curing stages. Our approach conducted a complementary analysis the chemistry, monomer mobility, and rheology of three PN polymers in order to correlate the curing processes with corresponding structural and behavioral transformations of thermosets. We focused on PNs with a bisphenol S backbone, a bisphenol A (PEEKTM‐like) backbone, and a resveratrol backbone. We relied on quasi‐elastic neutron scattering (QENS) in order to analyze the in situ dynamics and self‐diffusion properties of PN monomers, and to track changes in their mobilities during cross‐linking and staging. Our analysis facilitates proper control over the staging and final curing of these resins and enables more efficient processing of these thermosets.

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  4. Abstract

    A comprehensive study on the prototype solid solution phase carbonitride MXene Ti3CN is conducted using nuclear magnetic resonance, electron spin resonance, total and quasi‐elastic neutron scattering, combined with density functional theory‐based electronic structure and molecular dynamic calculations. The combination of experiment and theory lead toward rational atomic structural models of Ti3CN. The remnant Al ions from the etching process significantly tune the interlayer spacing, distinct from the more typical MXene, Ti3C2, prepared similarly. Neutron scattering indicates the surface terminations of Ti3CN display high oxygen and fluorine concentrations and rather low hydroxyl and hydrogen concentrations. Calculations show that the structure including both the residual Al ions and mixed surface terminations give the best agreement with the measurements. The water molecules in Ti3CN are highly immobile, in strong contrast to those in Ti3C2. The analysis of the electronic structure suggests that the nitride MXene displays higher conductivity than the carbides. The absence of hydroxyl groups in terminations, the solid‐solution in the anion sites, the remnants within layers, and immobile water altogether make the carbonitrides a unique series in the MXene family, implying a further exploration of their exotic properties and applications in energy storage.

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