Self-consistent field theory and its applications (Prof.dr.ir. Frans Leermakers)

Particle based simulations can successfully be used to study soft matter and molecularly complex systems. Simulations are less effective when it comes to model surface and interfacial phenomena on a molecular level because of size and time scale limitations. Making use of a mean field approximation leads to a coarse grained method known as the self-consistent field (SCF) approach, wherein the spatial distributions of the individual molecules are represented by volume fraction profiles. We make use of the lattice discretization scheme of Scheutjens and Fleer and study a wide range of systems including, polymer- and polyelectrolyte adsorption, polymer brushes in various geometries, surfactant and copolymer self-assembly, wetting, capillary condensation, etcetera. 

Biomembranes may serve as a key example. Taking the molecular architecture of its lipids and physical chemical conditions as an input, we predict its structure (head group and tail conformations in a bilayer configuration), its stability (pore formation and possible tendencies to assemble into non-lamellar structures such as cubic or hexagonal phases) and its mechanical parameters (spontaneous curvature of monolayer, bending moduli). Using these properties we try to explain how colloids and/or macromolecules interact with these bilayers.