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Pure Appl. Chem., 2001, Vol. 73, No. 11, pp. 1721-1731

Using simulation to study solvation in water

R. M. Lynden-Bell1*, J. C. Rasaiah2 and J. P. Noworyta2

1 Atomistic Simulation Group, School of Mathematics and Physics, Queen's University, Belfast BT7 1NN, UK
2 Department of Chemistry, University of Maine, Orono, ME 04469, USA

Abstract: Simulations of simple solutes (charged and uncharged spheres) in model water have been performed in order to elucidate aspects of solvation in water at ambient and supercritical states. The variation of solvation entropy as a function of solute charge has been used to investigate hydrophobic and hydrophilic ordering and the structure-making and structure-breaking effects of ions. Simulations with model solvents, which differ from water in certain features, have been used to try to identify the particular properties of water that are associated with these phenomena.