We investigate the interaction of polyfluorene and fluorene/carbazole copolymers bearing various functional groups and side chains with small to large diameter—from 1.7 nm to 9 nm—carbon nanotubes (CNTs) in vacuo. We use variable-charge molecular dynamics simulations based on the reactive force field ReaxFF. We show that non-covalent functionalization of nanotubes, driven by π − π interactions, is effective for all the polymers studied, thanks to their conjugated backbone and regardless of the presence of specific functional groups. The geometry at equilibrium of these polymer/CNT hybrids is analyzed in detail at the scale of each fluorene or carbazole unit. The role of both the functional groups and the alkyl chain length is analyzed in detail. Adsorption of the polymers on the nanotube sidewalls is shown to be either complete—with the whole chain physisorbed—or partial—due to intrachain coiling or interchain repulsion—depending on the initial geometry, number of polymers, and nanotube diameter. Energetic arguments supplement the described geometric features. Both energetic and geometric adsorption features are derived here for the first time for large diameter carbon nanotubes (up to 9 nm) and fluorene/carbazole copolymers having up to 30 monomers and bearing different functional groups. The force field ReaxFF and its available parameterization used for the simulations are validated, thanks to a benchmark and review on higher-level quantum calculations—for simple π − π interacting compounds made up of polycyclic aromatic molecules adsorbed on a graphene sheet or bilayer graphene. Although it is shown that the influence of the nanotube chirality on the adsorption pattern and binding strength cannot be discussed with our method, we highlight that an available force field such as ReaxFF and its parameterization can be transferable to simulate new systems without specific re-parameterization, provided that this model is validated against reference methods or data. This methodology proves to be a valuable tool for optimal polymer design for nanotube functionalization at no re-parameterization cost and could be adapted to simulate and assist the design of other types of molecular systems.
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