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The authors performed all-atom molecular dynamics simulations across varied imidazolium-based ionic liquids to connect nanoscale spatial organization with macroscopic viscosity and ionic conductivity. Despite divergent trends driven by anion chemistry and alkyl chain lengths, both transport properties collapse onto unified power-law scaling behaviors when parameterized by the mean polar-domain volume fraction. This establishes polar-domain volume as a robust, physically grounded structural descriptor capable of reconciling complex microstructural heterogeneity with bulk transport kinetics.
Ionic liquid transport properties that long appeared chemically idiosyncratic collapse onto universal power-law curves governed by a single metric: mean polar-domain volume.
Developing molecular scale structural descriptors that can quantitatively predict the macroscopic transport properties of ionic liquids remains a longstanding question, owing to the complex interplay between molecular interactions, nanoscale organization, and collective ion dynamics. Here, we use all atom molecular dynamics simulations to establish quantitative structure property relationships between the equilibrium microstructure and two key transport properties viscosity and ionic conductivity in a series of imidazolium based ILs with chemically distinct anions and varying alkyl chain lengths. While viscosity and ionic conductivity exhibit distinct dependencies on alkyl chain length and anion chemistry, these seemingly different trends largely collapse onto unified correlations when expressed in terms of the mean polar-domain volume. In particular, both transport properties exhibit systematic power-law scaling with the mean polar domain volume fraction, revealing a common structural origin underlying the variations in ion and momentum transport across chemically distinct ILs. These results establish polar-domain volume as a physically motivated molecular-scale descriptor and provide a general structure property framework for connecting nanoscale organization to macroscopic transport properties in ILs.