科研之友
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摘要
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.
- 出版日期2016-11-10
