@article{f00378262c3c4a10b5b996d0fa0e7794,
title = "Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents",
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.",
author = "Stephanie Spittle and Derrick Poe and Brian Doherty and Charles Kolodziej and Luke Heroux and Haque, {Md Ashraful} and Henry Squire and Tyler Cosby and Yong Zhang and Carla Fraenza and Sahana Bhattacharyya and Madhusudan Tyagi and Jing Peng and Elgammal, {Ramez A.} and Thomas Zawodzinski and Mark Tuckerman and Steve Greenbaum and Burcu Gurkan and Mark Dadmun and Maginn, {Edward J.} and Joshua Sangoro",
note = "Funding Information: This work was supported as part of the Breakthrough Electrolytes for Energy Storage (BEES), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award #: DE-SC0019409. D.P., Y.Z., and E.M. thank the Center for Research Computing (CRC) at the University of Notre Dame for providing computational resources. S.S., T.C., and J.S. thank Yangyang Wang at Oak Ridge National Laboratory for instrument use in the Center for Nanophase Materials Sciences. Access to HFBS was provided by the Center for High Resolution Neutron Scattering, a partnership between the NIST and the National Science Foundation under agreement no. DMR-2010792. The identification of any commercial product or trade name does not imply endorsement or recommendation by NIST. Publisher Copyright: {\textcopyright} 2022, The Author(s).",
year = "2022",
month = dec,
doi = "10.1038/s41467-021-27842-z",
language = "English (US)",
volume = "13",
journal = "Nature Communications",
issn = "2041-1723",
publisher = "Nature Publishing Group",
number = "1",
}