Using simulation to study solvation in water*
R. M. Lynden-Bell1,**, J. C. Rasaiah2, and J. P. Noworyta2
1Atomistic Simulation Group, School of Mathematics
and Physics, Queen's University, Belfast BT7 1NN, UK; 2Department 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
* Plenary lecture presented at the 27th International
Conference on Solution Chemistry, Vaals, The Netherlands, 26-31 August
2001. Other presentations are published in this issue, pp. 1679-1748.
** Corresponding author
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