Multiscale Simulation of Self-Assembly of Nanoparticles in Diblock Copolymers
Maurizio Fermeglia, University of Trieste, Piazzale Europa 1, Trieste, 34127, Italy and Sabrina Pricl, Molecular SImulation Engineering (MOSE) Laboratory - DICAMP, University of Trieste, Piazzale Europa 1, Trieste, 34127, Italy.
Incorporating nanoparticles into a polymer matrix can have a significant impact on a wide range of material properties, including mechanical strength, conductivity, permeability, catalytic activity, and optical and magnetic properties. While these properties generally depend on how the particles are dispersed within the polymer matrix, the ability to control the arrangement of particles is limited. Recently, it has been suggested that block copolymers, with their rich diversity of structures at nanometer length scales, may provide an effective means for controlling particle location and patterns. To this end, a variety of methods have been developed to selectively incorporate nanoparticles into the desired block copolymer domains. However, success in controlling their precise location within the domains remains limited. In this work, a multiscale simulation study will be presented for self-assembly of nanoparticles in block copolymers will be presented aiming at modeling how to control the nanoparrticles location within different diblock copolymer domains by controlling the surface chemistry of the particles. The nanoparticles considered in this work are gold nanoparticles coated by organic substances which are compatible with the domains of the diblock copolymers. The multiscale molecular modeling approach involves atomistic simulation for obtaining the properties of the beads followed by a Dissipative Particle Dynamics (DPD) simulation of the system including the block copolymer and the nanoparticles. Finally the nanostructure obtained at mesoscale is transferred to the finite elements simulation for obtaining macroscopic properties of the system. Different block copolymer morphology and particles with different size and coatings will be investigated thus allowing to study entropic and enthalpic effects and the cooperative self-assembly behavior of nanoparticle mixtures in diblock copolymers.