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Hongjun's paper published in special issue of ChemPhysChem

Hongjun Liu's paper entitled "An MD Study of the Applicability of the Walden Rule and the Nernst–Einstein Model for Ionic Liquids" has been published (ChemPhysChem,2012, 13, 1701-1707DOI:10.1002/cphc.201200016). In this paper, Hongjun uses MD simulations of six different ionic liquids to compute ionic conductivities, shear viscosities and self-diffusivities. The simulations suggest that these ionic liquids follow closely the Walden rule, which relates ionic conductivity to fluidity. The computed ionic conductivities agree well with those predicted from the Nernst–Einstein model, suggesting that long-time correlation among ion velocities is small, or that the “ionicity” of these ionic liquids is high.



Edward Maginn 2014ed@nd.edu