P119
INM Study on the Dynamics of Solvation in Water
Joohyun Kim
NIMC
Instantaneous Normal Mode(INM) approach was applied to investigate the short time dynamics of solvation in water system. How the short time dynamics is connected to the change of the network structure of the water solvent has been investigated by observing the solvation spectrums as changing the shape and the charge of the solute. The notion of the first solvation shell in water system has been scrutinized by asking whether this simple distance-based criterion is appropriate for the solvation dynamics of H-bonding water system. With Non-equilibrium Molecular Dynamics simulation adopting the highly charged solute system, we testified whether Linear Response theory is satisfied in this system.
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