2022

  • Protein Methyl-Side Chain Dynamics via Nanoparticle-Assisted NMR Spin Relaxation

    Xinyao Xiang@xxiang2022

    The nanoparticle-assisted NMR spin relaxation (NASR) method measures the enhancement in transverse spin relaxation in the presence of slowly tumbling nanoparticles. It uncovers protein internal motions on the previously unobservable nanosecond to microsecond regime. We recently extended our NASR method to methyl-side chains using 2H or 13C spin relaxation.

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  • Composited pulses and dynamical decoupling at zero to low-field NMR

    Sven Bodenstedt@SvenBodenstedt

    We will show procedures of error-tolerant, fast and general spin control of heteronuclear spin systems in zero to low-field environments. Experimental examples include dynamical decoupling of spin decoherence pathways as well as for optimized selective rotations of different spin species.

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  • Characterization of soil organic matter (SOM) using Solid State NMR

    Nikita Rao@raoniki96

    Soil is a vital component of our ecosystem and soil organic matter (SOM) is the key to a healthy soil. We aim to improve the sensitivity, resolution and instrumentation of NMR and use the results to study the impact of various environmental and other factors on the soil.

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  • Catch me if you can – new stopped-flow NMR methods

    Ran Wei@RanWei_NMR

    A new stopped-flow NMR apparatus was constructed to capture the fleeting information from irreversible chemical reactions at the millisecond timescale. With the aid of this technique, we are able to study short-lived intermediates, and evolving reactions that occur beyond the measurement deadtime of traditional NMR experiments (t1/2 = 45 ms).

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  • Stable MAS NMR at Ultralow Temperatures from 24 – 100 K

    Raj Chaklashiya@RajChaklashiya

    It is the NMR spectroscopist’s dream to perform Magic-Angle Spinning (MAS) NMR at temperatures below 100 K for significant Boltzmann polarization signal gains. Here we demonstrate this using NMR with stable MAS spinning at 24 – 100 K using a novel helium gas recirculation system developed in collaboration with JEOL.

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  • NMR Online – Leave the desktop behind

    Simon P. Skinner@nmronline

    NMR Online is an NMR spectroscopy data analysis platform. It’s NMR community-led, web-based, cloud-driven. Built with leading tech, and a test-driven approach. NMR Online – BETA features a CEST workflow to demonstrate how this analysis can be done in under 10 clicks! Please DM for login information.

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  • Mrsimulator: A Python Package for Fast Solid-State NMR Spectral Simulation

    Matthew D. Giammar@Matth__3w

    Mrsimulator is an open-source and free Python package for fast computation and analysis of NMR spectra compatible with other modern packages like Scikit-learn, Keras, and nmrglue. Mrsimulator offers least-squares fitting of 1D and 2D spectra out-of-the-box and can run in Jupyter Notebooks. Documentation: https://mrsimulator.readthedocs.io/en/latest/

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  • Broadband Cross Polarization to Half-Integer Quadrupolar Nuclei

    James J. Kimball@jimmy_kimball97

    In this work, we present new research on the successful implementation of the Broadband Adiabatic-Inversion Cross Polarization pulse sequence for the acquisition of Ultra-Wideline NMR spectra of half-integer quadrupolar nuclei using low power pulses. Numerical simulations are used to explore underlying mechanisms and are correlated with experimental results.

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  • New Methods targetting Battery Material Characterization

    Isha Yadav@IshaYadav_1809

    Battery is efficient and safer energy storage device . We will use advanced NMR instrumentation and pulse sequence (19 F – 7 Li correlation ) to study solid polymer electrolytes to establish ion conductivity – structural relationship , stability- structural relationship and through DNP we can deal with electrode-electrolyte interface.

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  • Development of Plastic-Crystal Based Electrolytes Using Novel Dicationic Salts

    Shanika Abeysooriya@IamShanika_SL

    Organic ionic plastic crystals (OIPCs) are promising candidates as solid-state electrolyte materials for Li battery applications. OIPCs consist entirely of ions and possess a long-range ordered crystalline lattice but short-range disorder. They possess advantageous properties such as non-volatility, non-flammability, high ionic conductivity, and wide electrochemical window. This has prompted researchers to investigate different combinations of cations and anions to produce new OIPCs. Many mono-cation and anion combinations have been investigated to develop new plastic crystal systems. However, the unique structure of dications increase the number of possible combinations, for new materials with wider range of physicochemical properties. As structure-property relationships related to dicationic organic salts are seldom explored, this study reports the synthesis and characterization of two new dicationic salts, 1,2-bis(N-ethylpyrrolidinium)ethane bis(trifluoromethanesulfonyl)imide ([C2-Pyrr2][TFSI]2) and 1,2-bis(N-n-propylpyrrolidinium)ethane bis(trifluoromethanesulfonyl)imide ([C2-Pyrr3][TFSI]2). The physicochemical properties and local structure dynamics were investigated by solid-state NMR and correlated with thermal analysis and the ionic conductivity. [C2-Pyrr3][TFSI]2, with the longer alkyl-side chain, showed improved transport properties compared to [C2-Pyrr2][TFSI]2. Further exploration of the organic salts as potential electrolyte material was conducted by mixing with 10 mol% lithium TFSI, where highest increase in conductivity was recorded for 10 mol% LiTFSI in [C2-Pyrr3][TFSI]2. Solid-state NMR analysis revealed that Li+ and [TFSI]- ions acted as the major contributors for ionic conductivity, while the dications in the bulk structure were less mobile.

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