Extension of the Canongia Lopes-Padua ionic liquid force field to thiazolium cations | Poster Board #885

The Canongia Lopes & Padua (CL&P) molecular dynamics force field for ionic liquids was published in a series of five papers from 2004-2010. Since its inception, the this force field has been validated and used to simulate the molecular properties of many different ionic liquid systems. The CL&P force field currently includes parameters for cations of the common imidazolium, pyridinium, pyrrolidinium, ammonium, and phosphonium families, as well as guanidinium, isoquinolinium, and cholinium cations. Since the original CL&P publications, other ionic liquid cation classes have seen research interest growth that warrants the development of their corresponding force fields. Thiazolium-based ionic liquids were first reported in 1999, and publications of their synthesis and properties have increased substantially over the past fifteen years. Here, a CL&P-consistent, comprehensive set of force field parameters for thiazolium cations is presented. The force field is validated through comparison to thiazolium crystal structures and through comparison of the resulting molecular dynamics simulation data to literature reports of density, viscosity, and conductivity. This thiazolium cation force field should enable deeper investigation of the molecular interactions that occur in thiazolium ionic liquids and thereby help broaden their potential applications.