Abstract
Results of molecular dynamics simulations using many-body polarizable APPLE&P force field are presented for 34 ionic liquids covering a broad range of cations and anions. A relation between ionic liquid transport properties (ion self-diffusion coefficient and conductivity), thermodynamic properties (molar volume and heat of vaporization) and cation-anion binding energies are presented. Development of the nonpolarizable united atom force field for alkylpyrrolidinium and tetraalkyl ammonium-based ionic liquids is reported. The nonpolarizable force field yielded higher activation energy for ion transport as a function of temperature and slightly lower heat of vaporization. Interfacial properties of N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonyl imide near a graphite electrode and in nanopores have been studied as a function temperature and electrode potential.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
