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The goal of this thesis is to completely understand the dynamical behavior of \udwater at different heterogeneous interfaces through statistical mechanics and \udcomputational methods. The molecular processes described here has been focused \udfor past few decades, since the advent of experimental techniques to probe \udinterfacial water molecules. A central theme throughout the thesis is to have \udquantitative understanding of water dynamics and structural interactions at the \udmicroscopic level. This work has immense importance in the field of analytical \udchemistry, surface science and biophysics.\ud\udWe first describe the model for the intercalation process of a probe molecule in \udthe chromatographic system. This study is relevant for industrial HPLC techniques, \udhowever complete microscopic level understanding of this process is still not \udcompletely understood. The effect of various solvent concentrations and phase \udthickness on the process of intercalation of acridine orange (probe) has been studied.\udAn extension to this work is the thermodynamic model for intercalation\udof organic compounds based on experimentally known partition coefficient data.\ud\udAnother interesting process is related with the vibrational spectroscopic feature of\ud water at hydroxylated silica surface. A lot of experimental studies has been\uddone to probe vibrational feature of water at solid interface and relate it to H-bonding \udstructure at these interfaces. Most of these results focused on the vibrational \udfeature in the streching frequency regime of water but we focused on the vibrational \udbending mode of water close to the bare hydroxylated silica surface. This study \uddemonstrate the importance of higher order multipoles to capture the precise \udspectroscopic description. Both the above studies are discuss in great detail in chapter IV. \ud\udOther interesting system we studied is the allosteric proteins, which mainly includes \udDimeric Scapharca Hemoglobin and Tetrameric human hemoglobin. This study mainly focus \udon the role of water molecules close to protein surface and disentangle the coupled \uddynamics of ligand and water molecules at the interface. Finally, we will describe \udthe quaternary structural transition T to R in tetrameric human hemoglobin. This \udwork is described in chapter V of this thesis.\u

Computational exploration of water structure and dynamics at heterogeneous interfaces