Lessons in solvent design for low dimensional systems using the corresponding distances method

Abstract

Low dimensional materials such as graphene and carbon nanotubes have frequently been hailed as breakthrough materials, however, despite much experimental and theoretical research these two materials have struggled to make their way into commercial products. One of the key difficulties is in the processing of the raw material; separating the aggregated nano-material into a dispersion of individualised particles. Current techniques require significant energy input and produce low quality dispersions in terms of yield, overall loading and quality of the nano-particles. Simulation is a convenient way to study this problem, via calculation of the potential of mean force (PMF) to obtain a free energy profile of the dispersion process. Current simulation techniques are resource heavy, slow and have difficulty maintaining thermodynamic consistency. We will present the corresponding distance method (CDM) as an improved method to calculate PMFs. PMF calculations from the CDM will be used in combination with detailed structural analysis and comparison to experimental results to investigate solvent molecules, the mechanism of dispersion, and derive design rules to serve as guidelines for future work.