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      Designing Electrolytes With Controlled Solvation Structure for Fast‐Charging Lithium‐Ion Batteries

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          Abstract

          Recharging battery‐powered electric vehicles (EVs) in a similar timeframe as those used for refueling gas‐powered internal combustion vehicles is highly desirable for rapid penetration of the EV market. It is well known that the electrolyte in a battery plays a critical role in fast‐charging capability of the battery because it determines the rate of ion transport together with its derived electrode/electrolyte interphases on both cathode and anode of the battery. In this study, the effects of contents of salt, coordinating solvent, and noncoordinating diluent on salt dissociation degree and electrolyte ionic conductivity are investigated, and a controlled solvation structure electrolyte is developed to improve the lithium ion mobility and conductivity in the electrolyte and to enhance the kinetics and stability of the electrode/electrolyte interphases in the battery. This electrolyte enables fast‐charging capability of high energy density lithium‐ion batteries (LIBs) at up to 5 C rate (12‐min charging), which significantly outperforms the state‐of‐the‐art electrolyte. The controlled solvation structure sheds light on the future electrolyte design for fast‐charging LIBs.

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          Most cited references45

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          Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

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            Canonical sampling through velocity rescaling

            The authors present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random factor. The algorithm is formally justified and it is shown that, in spite of its stochastic nature, a quantity can still be defined that remains constant during the evolution. In numerical applications this quantity can be used to measure the accuracy of the sampling. The authors illustrate the properties of this new method on Lennard-Jones and TIP4P water models in the solid and liquid phases. Its performance is excellent and largely independent of the thermostat parameter also with regard to the dynamic properties.
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              Molecular dynamics with coupling to an external bath

                Author and article information

                Contributors
                Journal
                Advanced Energy Materials
                Advanced Energy Materials
                Wiley
                1614-6832
                1614-6840
                September 2023
                July 27 2023
                September 2023
                : 13
                : 35
                Affiliations
                [1 ] Energy and Environment Directorate Pacific Northwest National Laboratory Richland WA 99354 USA
                [2 ] Physical and Computational Sciences Directorate Pacific Northwest National Laboratory Richland WA 99354 USA
                [3 ] Environmental and Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland WA 99354 USA
                Article
                10.1002/aenm.202301199
                40be210a-4d6c-4882-974d-7bd25eccb529
                © 2023

                http://creativecommons.org/licenses/by/4.0/

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