Full parameter space exploration of microphase separation of block copolymer brushes within a single simulation framework

Abstract

Block copolymer brushes where chains are grafted onto the substrate have been of special interest due to their capability to form various self-assembled nanoscale structures. The self-assembled structures depend on...

Chain End-Functionalized Dense Polymer Brushes from an Inimer Coating by SI-RAFT

“…Furthermore, the partial 2D structure factors calculated for the functional beads at the interlayers in Figure S13b,c reveal the appearance of bumps for conditions S 2 (χ N = 100) and S 3 (χ N = 100), indicating a laterally inhomogeneous distribution of functional beads at the interlayers. Figure S14 for the 3D density fields further confirms the presence of micelles of functional beads at the interlayers as a consequence of the combination of high grafting density and high segregation strength. , …”

“…Model parameters υ and ω can be connected to physical quantities as the inverse isothermal compressibility κ N , segregation strength χ N (Flory–Huggins parameter), and polymer density ρ coex in melt conditions. Furthermore, the magnitude of κ N also serves to control the surface energy in the systems with free surfaces as molten polymer brushes. , Using the assumption of vanishing small vapor pressure and the mean-field equation of state for pressure for a pure polymer, we can obtain the following relations: υ α α = prefix− 2 κ α N + 3 ρ coex ω α α α = 3 2 κ α N + 2 ρ coex 2 υ AB = χ N ρ coex + 1 2 ( v AA + v BB ) where ρ coex is the number of chains per R normale 3 in the coexistent polymer-rich phase. In our simulations, the coexistence density is set to ρ coex = 50 chains/ R normale 3 , and the grafting densities are set to σ ∈ <...…”

“…Recently, the Generalized Theoretically Informed Coarse-Grained model successfully predicted the effect of composition and surface energy in mixed and diblock copolymer brushes in melt conditions. 43 In this article, we present an approach to growing dense polymer brushes via SI-RAFT from an ultrathin polymer coating. SI-RAFT offers distinct advantages, including the absence of transition metals, tolerance to oxygen, compatibility with a wide range of functional groups, solvents, and reaction conditions, and efficient end functionalization under mild conditions.…”

“…Furthermore, the magnitude of κN also serves to control the surface energy in the systems with free surfaces as molten polymer brushes. 43,53 Using the assumption of vanishing small vapor pressure and the mean-field equation of state for pressure for a pure polymer, we can obtain the following relations: 51…”

Enhanced vapor sorption in block and random copolymer brushes

“…2b and c), these unfavorable interactions result in vertical phase separation, which is in line with earlier simulations of diblock copolymer brushes. 52,53 This vertical structure can be seen in the density profiles as well-defined peaks in the concentration of monomer species A (purple) and B (blue). The surface-anchored section of the block copolymer chains consists of monomer A, which forms the layer closest to the substrate as a result.…”