Influence of Block Copolymer Compatibilizers on the Morphologies of Semiflexible Polymer/Solvent Blends

Abstract

We study the influence of block copolymer (BCP) compatibilizers on the domain and interfacial characteristics of the equilibrium morphological structures of semiflexible polymer/solvent blends. Our study is motivated by the question of whether block copolymer compatibilizers can be used to influence the phase separation morphologies resulting in conjugated polymer/fullerene blends. Toward this objective, we use a single chain in mean field Monte Carlo simulations for the phase behavior of semiflexible polymer/solvent blends and study the influence of BCP compatibilizers on the morphologies. Our results reveal a range of blend compositions and molecular chemistries that result in equilibrium structures with domain sizes on the order of 5-20 nm. To elucidate the morphological characteristics of these structures, we first present a series of ternary phase diagrams and then present results demonstrating that the blend composition, semiflexible chain rigidity, BCP composition, and component miscibility each provide unique handles to control the phase separation morphologies and interfacial characteristics in such blends.

Electrode Materials, Thermal Annealing Sequences, and Lateral/Vertical Phase Separation of Polymer Solar Cells from Multiscale Molecular Simulations

“…23 Recently, several CG models of P3HT:fullerene system have been developed for studying BHJ morphology evolution with system size compatible with experiments. 25,26 In addition to deterministic MD simulations, stochastic Monte Carlo (MC) is another powerful method to investigate the BHJ morphology at/close to equilibrium in solution, 27,28 which could hold the key toward studying longterm morphology evolution. However, all of these aforementioned computational studies focused on the BHJ morphologies in the bulk; that is, the top and bottom electrodes were not taken into account.…”

Design of bicontinuous donor/acceptor morphologies for use as organic solar cell active layers

“…As a coarsegrained model of the system under consideration, we consider a mixture of homopolymer B, BCP A-B, and explicit solvent S. We use a combination of random phase approximation (RPA) and single chain in mean field (SCMF) simulations to effect the objectives discussed in the preceding section. Many details of our framework are identical to those presented in the context of our previous work, 29 and, hence, we provide only the most pertinent details of the model here.…”

“…[30][31][32][33] Liquid crystalline ordering and polymer crystallization are common morphological features that impact the electronic properties and device performance of OSCs. In our previous works, 23,29 we utilized a morphology model that incorporates orientational interac-tions between semiflexible polymers to identify the influence of such features on the morphologies formed by our system of interest. We found that the influence of the polymer semiflexibility is primarily on the qualitative characteristics of the morphology, whereas the phase behavior is affected only to a limited degree.…”

Studying polymer solutions with particle-based models linked to classical density functionals: co-non-solvency

“…22,23 Although the popularity of hybrid models in modelling Soft Matter is increasing, [12][13][14]24 their potential in modelling polymer solutions has not yet been fully explored. Currently, hybrid models of polymer solutions 22,23,[25][26][27][28][29][30][31][32][33][34] are build on functionals which are polynomials of local densities of different compounds. Most studies focus on phenomena in the liquid phase (such as self-assembly) and retain only second-order terms, which are equivalent to simple Flory-Huggins interactions.…”