Force Fields and Properties of Other Ionic Liquids

Force Fields and Properties of Other Ionic Liquids 

There exist several other cation types that can be made into ionic liquids, although, as mentioned previously, most experimental and simulation studies have been limited to the imidazolium cation. A small number of computational studies have been conducted on systems containing other cations, including pyridinium, phosphonium, guanidinium, and triazolium, and, there has also been work on developing force fields and computing properties for ionic liquids containing anions beyond the standard set of halides, PFg , BF4, and NOs . Here we review some of those studies. 

This was an important finding because many groups had begun to compute dynamic properties of ionic liquids from relatively short simulations. As shown in detail below, care should be taken when computing dynamical properties in ionic liquids due to their sluggish dynamics, much longer simulation times may be required than are commonly used for ordinary liquids. 

Our group has computed heat capacities from simulations using a different approach. Instead of using Eq. [6], one can split the heat capacity into 

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