Molecular field simulations have been introduced a while ago as a dynamic extension of the self-consistent field theory, one of the most successful theories for the description of inhomogeneous polymer systems. They build on a continuous free energy functional, which however incorporates details on the structure and architecture of the molecules. In that sense, they bridge between particle-based simulations of complex matter and continuuous simulations based on phase field theories such as the Cahn-Hilliard theory.
In the talk I will first briefly discuss the basic concept and the theoretical foundations of molecular field simulations and present applications to vesicle formation dynamics. We have recently developed a method to couple molecular fields with the Lattice-Boltzmann method, which also allows to study hydrodynamic effects on the dynamics of self-assembly. Finally, I will discuss current attempts to couple molecular field simulations with particle-based simulations in an adaptive multiscale scheme.
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