Molecular dynamics (MD) simulation and modeling of diffusion in fluids and porous materials

In this workshop we will discuss some fundamentals of equilibrium and non-equilibrium thermodynamics, in particular how concentration gradients are formed due to the Soret effect. At first we will pay attention to the analysis of fluctuations at macroscopic thermodynamic equilibrium for the determination of the Fick diffusion coefficient and the thermal diffusivity. Then, starting with the extended diffusion equation, we will derive solutions for the concentration field under common experimental geometries and introduce modern optical techniques for the measurement of the Fick diffusion, thermodiffusion and Soret coefficients