Dispersion Modelling of Polyaromatic Compounds

Polyaromatic compounds are encountered in a range of industries from pharmaceuticals to petroleum. Unlike the ultrapure organic compounds, petroleum polyaromatic compounds have been shown to exhibit > 20,000 distinct structures, which makes predicting their solution behaviour difficult.

Our recent work has shown solution behaviour to be governed by key elements and functional groups that promote molecule-molecule interactions and form nanoaggregates. Preventing nanoaggregate formation is desirable to limit accumulation of deposits that severely interfere with the performance of the fluid. In the current project we will combine modelling and experiments to determine aggregation mechanisms when the chemical architecture of the interacting species is systematically transformed. This big-data approach will be executed using in-house built grid-based molecular modelling and compound structures obtained from crystallographic databases and high-fidelity experiments using FT-ICR-MS, XPS, NMR, SANS. The modelling approach will provide new insights to design chemical dispersants that prevent nanoaggregate formation, something which is not yet realized.

This work is in collaboration with Infineum UK Ltd.