A soft-particle model for simulations of diblock copolymers in bulk and in confinement

摘要

We will present Monte Carlo simulations of a soft-quadrumer model for diblock copolymer melts where each bead of the quadrumer has a size of the order of the gyration radius of half of a block. We will show that such a model captures the micro phase separation of diblock copolymers in the bulk as well as in confinement. For the confined system the form and strength of the interaction between the soft particles representing the diblock copolymers and the wall confining the melt are determined by iterative Boltzmann inversion techniques applied to chemically realistic Molecular Dynamics simulations.