Assessing the Quality of Solvents and Dispersants for Low-Dimensional Materials Using the Corresponding Distances...

We demonstrate that the corresponding distances method is an accurate, highly efficient, and simple method to assess the quality of solvents and dispersants for low-dimensional nanomaterials. It provides potential of mean force curves at very high resolution from a single simulation using atomistic models with common simulation software. Applying the corresponding distances method to a pair of (10,10) single-wall carbon nanotubes immersed in bromotrichloromethane, we find that bromotrichloromethane is not a solvent for carbon nanotubes. This assessment is in agreement with experimental results but contradicts predictions from Hansen solubility parameters. We argue that the reason for the false-positive prediction of solubility theory is that it does not capture the structural details of the adsorbed solvent layer, which governs the solvent-mediated forces between the tubes.