Debundling and dispersion of carbon nanotubes (CNTs) in polymer solutions play a major role in the preparation of carbon nanofibers due to early effects on interfacial ordering and mechanical properties. A roadblock toward ultrastrong fibers is the difficulty to achieve homogeneous dispersions of CNTs in polyacrylonitrile (PAN) and poly(methyl methacrylate) (PMMA) precursor solutions in solvents such as dimethyl sulfoxide (DMSO), N,N-dimethylacetamide (DMAc), and N,N-dimethylformamide (DMF). In this contribution, molecular dynamics simulations with accurate interatomic potentials for graphitic materials that include virtual π electrons are reported that explain the interaction of pristine single wall CNTs with the solvents and polymer solutions at 25 °C. The results quantify CNT-solvent, polymer-solvent, as well as CNT-polymer interactions in atomic detail, including wrapping of PMMA around CNTs which remarkably changes interfacial properties. Quantitative comparisons with solubility parameters and experimental data are reported.

Carbon nanotube dispersion in solvents and polymer solutions: Mechanisms, assembly, and preferences

256th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.