Room temperature ionic liquids molecular structure

Bhargava, B.L., and Balasubramanian, S., Insights into the structure and dynamics of a room-temperature ionic liquid Ab initio molecular dynamics simulation studies of l-n-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PFj]) and the [bmim][PFj]-C02 mixture, /. Phys. Chem. B, 111, 4477-4487, 2007. 

The glass-formers include molecular liquids and amorphous polymers of diverse chemical structures, room temperature ionic liquids, and binary mixtures of two van der Waals liquids" or two amorphous polymers. All show the property of temperature-pressure superpositioning of the frequency dispersion of the structural cr-relaxation at constant r . 

So far, there have been few published simulation studies of room-temperature ionic liquids, although a number of groups have started programs in this area. Simulations of molecular liquids have been common for thirty years and have proven important in clarifying our understanding of molecular motion, local structure and thermodynamics of neat liquids, solutions and more complex systems at the molecular level [1-4]. There have also been many simulations of molten salts with atomic ions [5]. Room-temperature ionic liquids have polyatomic ions and so combine properties of both molecular liquids and simple molten salts. 

Law, G., Watson, P.R., Carmichael, A.J. and Seddon, K.R., Molecular conposition and orientation at the surface of room-temperature ionic liquids Effect of molecular structure, Phys. Chem. Chem. Phys. 3, 2879-2885 (2001). 

Shim, Y, Choi, M. Y, and Kim, H. J. 2005. A molecular dynamics computer simulation study of room-temperature ionic liquids. I. Equilibrium solvation structure and free energetics. J. Chem. Phys. 122, 44510/1-44510/12. 

Structure and Dynamics of a Room Temperature Ionic Liquid Ab Initio Molecular Dynamics Simulation Studies of l- -Butyl-3-methylimidazolium Hexafluorophosphate ([bmim][PF ]) and the [bmim][PF ]-C02 Mixture. 

Ionic liquids in molecular solvents "Second-generation" or "modern" ILs are well defined cation-anion combinations that are liquid at room (or reaction) temperature. They normally consist of exactly one cation and one anion, and they are often air- and moisture-stable. Therefore, investigations on structure and speciation of this class of ILs have a different focus. In addition, the higher stability of these... 

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