Marco Masia

Ion Transport and Solvation Dynamics: a Computational Study of Ions in Water and in Plasticizers Marco Masia

Over the last few decades, computer simulations have provided a valid instrument for exploring the behaviour of matter at the atomistic scale. It is now possible to get a deep insight on the details of dynamical, structural and statistical features of many systems. One of the problems which have attracted scientific interest since almost one hundred years is related with the behaviour of ions dissolved in water or in other solvents; ion solvation is in fact, a phenomenon which rules many biochemical and electrochemical systems of fundamental and applied interest. In this book three different aspects related with computational studies of ion solvation and ion transport are presented: in the first part the main features of the exchange process between first and second ionic solvation shells in water are explored. The second part deals with the study of ion solvation in two types of Plasticizers, solvents commonly used in Lithium Ion Batteries. Finally, methods to include the effect of ion and molecular polarization in computer simuations are explored. The book is intended for people interested in fundamental aspects of ion solvation.