Computational investigation of complex molecular fluids

Abstract

Complex molecular fluids find enormous applications in chemistry. The organization of molecules into self-assembled structures in certain contexts, leads to the emergence of many novel properties which are absent or unthinkable at the single molecule level. Complexity is thus tied to emergent behavior from the association of the individuals. This thesis describes how complexity is a feature of organic solutions used in heavy metal extraction in the nuclear processing industry. The thesis also contains simulation results of room temperature ionic liquids, a class of salts which have low melting points and exhibit interesting organized structures. The thesis provides a robust framework to derive atomic partial charges for the ions in ionic liquids using ab initio approaches. The final chapter describes how subtle hydrogen bonding interactions between the cation and the anion in an ionic liquid modulates the low frequency vibrational spectrum.