Organisers

• Rene Messina (Institut fuer Theoretische Physik II, Heinrich-Heine-Universitaet Duesseldorf )

Supports

 CECAM

 Marie Curie - MolSimu

Description

The aim of the \"Modelling Soft Condensed Matter \" tutorial was to understand the structural and dynamical properties of electrolytes solutions by connecting the results obtained from classical theory with those given by atomic simulations. In the first lecture session the classical theory was presented: Stochastic forces, Langevin equation, Poisson-Boltzman theory,...

Then, in the second part, the elements of the microscopic theory of these systems were discussed.
Particular attention was given to the important and technically challenging problem of long range interactions in molecular simulations. This topic has been studied in detailed by the introduction
of Ewald sums and Lekner sums methods to handle the Coulombic interactions. During the afternoon sessions the students performed number of simulations, using classical molecular dynamics
and Monte-Carlo methods, and compared their simulations at the atomic scale with the results of the continuous classical theory. In relation with recent publications, the complex problem of charged solids embedded in electrolytes solution was also studied in some details.

This tutorial gave the student a very good expertise in the treatment of electrostatic interactions in condensed matter simulation codes. These techniques are general and apply in both classical molecular dynamics, Monte Carlo and Ab-initio calculations. Some interesting aspects of the physics of electrolytes have also been discussed through this tutorial.