Abstract
Self-assembly responsiveness to stimuli of polystyrene-block-polyisoprene (PS-b-PI) diblock copolymer materials is explored by means of classical molecular dynamics (MD) and dissipative particle dynamics (DPD) simulations. A concerted relationship between the parameters achieved from atomistic and DPD simulations is obtained for this molecular recognition as clearly pronounced in a phase transition. Effects of temperature, model size and composition on the morphological formation were systematically investigated for the diblock copolymeric system. Structural changes resulting in the evolution of rheology as well as an equilibrium ordered structure were analyzed in terms of order parameters and radial distribution functions. From our models, various morphologies were observed including discrete clusters (sphere-liked morphology), connected clusters (gyroid-liked morphology), hexagonally packed cylinders (HEX), connected cylinders, irregular cylinders, perfect lamellae, perforated lamellae and defected lamellae. Based on this finding, a bottom-up multi-scale simulation of the PS-b-PI diblock copolymer provides a link between equilibrium copolymeric morphologies and the crucial parameters.
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