Structure, dynamics and ionic conductivities of ternary ionic liquid/lithium salt/DMSO mixtures

In this paper we report classical Molecular Dynamics and ab initio Density Functional Theory simulations of the structure single particle dynamics ternary mixtures a protic (ethylammonium nitrate, EAN) an aprotic (1-Ethyl-3-methylimidazolium tetrafluoroborate, EMIMBF4) ionic liquid, lithium salts with common anion molecular cosolvent, dimethyl sulfoxide (DMSO). The coordination numbers electrical conductivities different have been calculated throughout whole concentration range, differences between liquids were analyzed. both cases, evolution conductivity is seen to correlate well formation mixed tetrahedral solvation complexes cations liquid anions cosolvent molecules. in charge transport mechanisms hydrogen bonded those based are Our conclusions indicate that major feature behind composition shell metal rate at which it replaced by DMSO