Bruce Berne of Columbia University is supported by an award from the Theoretical and Computational Chemistry program to carry out research on the theoretical and computational investigation of room temperature ionic liquids which have gained recent attention as potential green solvents. The research is helping to advance the detailed understanding of their physical properties from a molecular point of view. Berne and co-workers, building on their prior successful work in developing polarizable force fields for water, are now developing a polarizable force field for these ionic liquids. Further studies involving molecular dynamics simulations of several biomolecules in ionic liquids are being carried out. The work is helping to determine which ionic liquid structures enhance protein solubility as well as identifying the amount of water which is critical for dissolving proteins in ionic liquids. The ultimate goal is to be able to design biologically compatible ionic liquids. The work is having a broader impact on environmental science as well as advancing basic physical chemistry concepts of solubility.
