Computing thermodynamic and transport properties of Room Temperature Ionic Liquids and Molten Salts from atomistic simulations

Saivenkataraman Jayaraman
Saivenkataraman Jayaraman Ionic liquids and molten salts are being considered for many novel applications including for use as heat transfer fluids in thermal energy generation cycles. Thermodynamic and transport properties like melting points, heat capacities, viscosities and thermal conductvities were computed for some ionic liquids and molten salts. Melting points were computed using a novel thermodynamic integrationbased procedure. Apart from computing melting points, relative thermodynamic
more » ... stabilities of crystal polymorphs can be obtained using this method. The melting point and the relative stabilities of two polymorphs of the ionic liquid 1-n-butyl-3-methylimidazolium chloride were computed and were found to be comparable to experimental data. Melting points were computed for lithium, sodium and potassium nitrate salts, which are being considered as candidates for heat transfer media in solar thermal applications. Viscosities, thermal conductivities and heat capacities were also computed for these salts. The numbers were comparable to experimental data. The difference between the experimentally determined properties, and the values obtained from simulations can be attributed to the parameterization of the iii
doi:10.7274/pn89d50747r fatcat:u5fqnijrijgzvhj7xjxnvxofbu