Self-assembly of end-tethered nanorods in a neat system and role of block fractions and aspect ratio

Abstract

We report a computational study of the self-assembly of end-tethered nanorods in a neat system (no solvent). We present morphological phase diagrams for low and moderate aspect ratio rods as a function of inverse temperature vs. relative tether fraction. Our simulations predict that the end-tethered rods self-assemble into hexagonally arranged chiral cylinders, hexagonally perforated lamellae, monolayer and bilayer arrowhead structures and wavy lamellae. For high aspect ratio tethered nanorods and small tether fractions, we observe that the tethered nanorods self-assemble into smectic and zig-zag lamellar morphologies.