Project title: From molecules to macrophases: Structural properties of ionic surfactant solutions
Supervisors: Amparo Galindo
The goal of my work is to develop a framework to efficiently describe aqueous solutions of ionic surfactants. This includes the determination of structural properties like the form and size distribution of micelles in the solution, as well as the determination of the critical micelle concentration (CMC). Coarse grained molecular dynamics simulations (CG-MD) is the method of choice to describe these solutions, because the accurate determination of the structural properties requires time and length scales not accessible to atomistic simulations.
Contrary to traditional coarse graining approaches, the used force field is derived from a macroscopic equation of state of the SAFT type. Equation of states of the SAFT type base on a detailed molecular model and therefore make it possible to determine molecular interaction parameters using macroscopic quantities, like vapour pressure, liquid densities or activity coefficients (top-down parametrisation). This coarse graining approach showed good representation and transferability of thermodynamic quantities in non-ionic systems and is now extended to be used for ionic systems.