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.
