Universität Rostock, 2010
Abstract: The present work deals with molecular dynamic simulations of water in a pressure range from 1-8000 bar and aqueous salt solutions in a concentration range from 0,498-4,762 molar percent. The changes in the structure of water by increasing pressure or rising salt concentration have been connected to thermodynamical and dynamical quantities. One focus of this work was set in understanding the different behaviour of the molecules in different water regions i.e. in the corresponding hydration shells of the different ions and the bulk water.
doctoral thesis free access