Title: Framework and applications of classical Density Functional Theory in and out of equilibrium

Speaker: René van Roij, Utrecht University

Abstract:

In this seminar we will briefly discuss the theoretical foundation of Density Functional Theory (DFT), which is a framework to simultaneously describe and calculate the thermodynamics (pressure, energy, capacitance, surface tension, etc.) and the structure (density profile, radial distribution function, structure factor, etc.) of many-body systems in equilibrium. As an example we will specifically discuss the structure of the electric double layer of concentrated electrolytes and ionic liquids in contact with planar electrodes, where the hard-sphere-like packing as well as the electrostatic correlations must both be included. We will also discuss dynamic DFT, which can be coupled to transport equations to include correlations into the classical mean-field Poisson-Nernst-Planck-Stokes equations for diffusive, conductive, and advective transport of solvent and solutes; several applications will be discussed, e.g. the slow RC-time of supercapacitors, flow-induced surface heterogeneities, and prospects of applications to catalysis. If time permits, we will discuss our recent first attempt to use Machine Learning to improve free-energy functionals.

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