English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Delivering the full benefits of first principles calculations to batterymaterials demands the development of accurate and computationally-efficientelectronic structure methods that incorporate the effects of the electrolyteenvironment and electrode potential. Realistic electrochemical interfacescontaining polar surfaces are beyond the regime of validity of existingcontinuum solvation theories developed for molecules, due to the presence ofsignificantly stronger electric fields. We present an ab initio theory of thenonlinear dielectric and ionic response of solvent environments within theframework of joint density-functional theory, with precisely the sameoptimizable parameters as conventional polarizable continuum models. Wedemonstrate that the resulting nonlinear theory agrees with the standard linearmodels for organic molecules and metallic surfaces under typical operatingconditions. However, we find that the saturation effects in the rotationalresponse of polar solvent molecules, inherent to our nonlinear theory, arecrucial for a qualitatively correct description of the ionic surfaces typicalof the solid electrolyte interface.

The importance of nonlinear fluid response in joint density-functional theory studies of battery systems