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

Adam Hardy, Henry Bock

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)11607–11617
Number of pages11
JournalJournal of Physical Chemistry B
Volume120
Issue number44
Early online date12 Oct 2016
DOIs
Publication statusPublished - 10 Nov 2016

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