Regensburg 2010 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 18: Interfaces and Thin Films II
CPP 18.3: Talk
Tuesday, March 23, 2010, 14:30–14:45, H39
Creating Nanostructures with Supramolecular Copolymers: A DFT-based Monte Carlo Approach — •Kostas Daoulas1, Anna Cavallo2, Roy Shenhar3, and Marcus Müller1 — 1Institut für Theoretische Physik, Georg-August-Universität Göttingen, Germany — 2Dipartimento di Fisica "E.R. Caianiello", Universitá degli Studi di Salerno, Italy — 3Institute of Chemistry and the Center for Nanoscience and Nanotechnology, The Hebrew University of Jerusalem, Israel
Designing assembling molecular systems capable of changing the morphology in response to external stimuli is important for nanotechnology related applications. We develop a density functional theory based Monte Carlo approach for studying assembling supramolecular, "living", copolymer systems in the bulk and in thin films. Here, we consider a system consisting of A and B monomers, where all A monomers are permanently bonded into n blocks, connected irreversibly at one end to a short B block so that irreversible AB diblocks are formed. The remaining B monomers can reversibly associate into linear chains, with each other as well as with the B terminus of the diblock; thus the spectrum of the different molecular species consists of B homopolymers, AB diblocks, and ABA triblocks. We discuss representative phase diagrams as a function of the A/B block ratio, the A/B monomer incompatibility, and the strength of the B-species association energy. The interplay between the morphology and system stoichiometry is highlighted. We conclude by considering the perspectives of directing the assembly of living copolymers using patterned substrates.