SYNTHESIS AND CHARACTERIZATION OF TRIAZOLIUM-BASED IONIC LIQUIDS TO VERIFY EFFECT OF SIDE GROUPS ON PROPERTIES PREDICTED BY MOLECULAR SIMULATION

摘要

There are infinite number of possible ionic liquids (ILs) that can be theoretically accessed. However, selecting ILs with the appropriate attributes for a technological application is a daunting task due to the available structural possibilities. To establish structure-property trends, meaningful predictive tools need to be developed. To establish such trends, we have evaluated the effect of side groups on a triazolium core followed by development of molecular simulations to accurately predict the effect of side groups on properties such as density, self-diffusivity, CO2 solubility, and CO2/N2 selectivity and verified with a wide range of functionalities in the substituents on the triazolium core.