Center for Functional Nanomaterials Seminar

Block copolymers self assembly results in a variety of morphologies that greatly impact technological, material and biomedical applications. Despite extensive experimental research, the simulation studies in this field are scarce. Large length and timescales involved makes this task near impossible for the traditional simulations based on complete atomistic representation. We use coarse grain simulation methodology to study self-assembly of block copolymers in solvent as well as on solid surfaces. Simulations provide insights into the experimental twilight zone thereby highlighting the crucial roles of relative block composition and interaction strength in determining the outcome of the self-assembly. In addition, copolymer adsorption on hydrophobic surface and nanotubes reveal the mechanism behind the self-organized structure formation. As a further step, nanocomposites of copolymer and nanoparticles mixture are also explored in detail. Finally, controlled nanobuilding blocks for the next generation supramolecular self assembly are obtained by using biologically inspired self-assembly of binary copolymer mixture. At various stages, these studies highlight the importance of combining the CG approach with higher resolution simulation approaches. Fortunately, Coarse grain models have the advantage that they can be back mapped to the respective atomistic/quantum representation and thus providing an opportunity for hybrid approaches involving quantum, classical and coarse-grain methods.