Ionic liquids (ILs) are salts that are liquid at about room temperature. ILs have drawn extensive attention due to their unique properties such as low melting points, negligible vapor pressure, and non-flammability. By combining different cation and anion, there are potentially huge amount of compounds that can be ionic liquids. During the past decade, more and more ILs have been found or designed for different purpose. As indicated by the defination, melting point is one of the key properties of these compounds. The ability of prediting the melting point for a given molecule would significantly accelerate the design of new ionic liquids as well as provide better understanding of their properties. We present here our effort on melting point calculation using a pseudo-supercritical path method and molecular dynamics simulations.

Computing melting points of ionic liquids using molecular dynamics simulations

243rd National Meeting (2012)

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