COSMO-RS Model Prediction of Polarity, Solubility, Activity Coefficient at Infinite Dilution, Hentry’s Constant and Vapour Pressure of Hydrogen in Imidazolium Based Ionic Liquids at Different Temperatures (298.15 to 368.15)K

Hydrogen is an alternative fuel in the future due to avoiding global warming, global energy problems, and environmental impact and thereby to preserve the environment and to safeguard human health. On the other hand, the scarcity of petroleum or its reduced value, as a fuel with respect to non-energetic uses and Sevier environmental issues due to emission of CO_X,SO_X and NO_X during combustion of fossil fuel or liquid fuels. In this context, the use of ionic liquids (IL’s) such as Imidazolium salt as a sustainable hydrogen storage material due to their unique properties such as no vapour pressure, high thermal stability, fast hydrogenation and dehydrogenation reaction at moderate temperature than that of lithium boron hydride (LiBH₄) and ammonia borane (NH₃BH₄). Therefore, in this work, the polarity, solubility, activity coefficient at infinite dilution and vapour pressure of hydrogen in Imidazolium based ionic liquids (alkyl range from methyl - decyl with limited fluorinated anions such as tetrafluoroborate (BF₄), hexafluoroborate (PF₆), triflate (TFO), trifluoroacetic acid (TFA) and bis (trifluoromethane) sulfonamide (NtF₂). This results were analyzed in terms of H-H interaction, charge – charge interaction and electron pair affinity at atom and molecular level using COSMO-RS model. Because the specific interaction between IL’s and hydrogen atom or molecules are locally important for nucleation and enhance the fast hydrogenation and dehydrogenation reaction at atmospheric or moderate condition.