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Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents

Author

Listed:
  • Stephanie Spittle

    (University of Tennessee)

  • Derrick Poe

    (University of Notre Dame)

  • Brian Doherty

    (New York University)

  • Charles Kolodziej

    (Case Western Reserve University)

  • Luke Heroux

    (University of Tennessee
    Oak Ridge National Laboratory, Neutron Sciences Division)

  • Md Ashraful Haque

    (University of Tennessee)

  • Henry Squire

    (Case Western Reserve University)

  • Tyler Cosby

    (University of Tennessee Southern)

  • Yong Zhang

    (University of Notre Dame)

  • Carla Fraenza

    (Hunter College)

  • Sahana Bhattacharyya

    (Hunter College)

  • Madhusudan Tyagi

    (NIST Center for Neutron Research
    University of Maryland)

  • Jing Peng

    (Beihang University)

  • Ramez A. Elgammal

    (University of Tennessee)

  • Thomas Zawodzinski

    (University of Tennessee)

  • Mark Tuckerman

    (New York University
    New York University
    NYU-ECNU Center for Computational Chemistry at NYU Shanghai)

  • Steve Greenbaum

    (Hunter College)

  • Burcu Gurkan

    (Case Western Reserve University)

  • Clemens Burda

    (Case Western Reserve University)

  • Mark Dadmun

    (University of Tennessee
    Oak Ridge National Laboratory, Chemical Sciences Division)

  • Edward J. Maginn

    (University of Notre Dame)

  • Joshua Sangoro

    (University of Tennessee)

Abstract

Deep eutectic solvents (DESs) are an emerging class of non-aqueous solvents that are potentially scalable, easy to prepare and functionalize for many applications ranging from biomass processing to energy storage technologies. Predictive understanding of the fundamental correlations between local structure and macroscopic properties is needed to exploit the large design space and tunability of DESs for specific applications. Here, we employ a range of computational and experimental techniques that span length-scales from molecular to macroscopic and timescales from picoseconds to seconds to study the evolution of structure and dynamics in model DESs, namely Glyceline and Ethaline, starting from the parent compounds. We show that systematic addition of choline chloride leads to microscopic heterogeneities that alter the primary structural relaxation in glycerol and ethylene glycol and result in new dynamic modes that are strongly correlated to the macroscopic properties of the DES formed.

Suggested Citation

  • Stephanie Spittle & Derrick Poe & Brian Doherty & Charles Kolodziej & Luke Heroux & Md Ashraful Haque & Henry Squire & Tyler Cosby & Yong Zhang & Carla Fraenza & Sahana Bhattacharyya & Madhusudan Tyag, 2022. "Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents," Nature Communications, Nature, vol. 13(1), pages 1-14, December.
    • Handle: RePEc:nat:natcom:v:13:y:2022:i:1:d:10.1038_s41467-021-27842-z
    DOI: 10.1038/s41467-021-27842-z
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    Cited by:

    1. Huang, Rui & Zheng, Yongxin & Yao, Xianrui & Yu, Yujie & Yin, Jianyong & Chen, Siyuan & Zhang, Shijie, 2024. "Mechanistic insights into lipid extraction from wet microalgae using hydrophobic deep eutectic solvents under hydrothermal conditions," Energy, Elsevier, vol. 312(C).

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