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Abstract
Interaction energy with sulphur compounds and free volume in imidazolium-based ionic liquid were calculated by molecular dynamics (MD) simulations to examine their effects on desulphurisation. From microstructure analysis and energy contribution calculation, it is found that an increasing fractional free volume in ionic liquid and an enhancement of interaction with solute by tuning the structure of ionic liquid or oxidising sulphur compounds are favourable for desulphurisation, which allows more efficient packing of sulphur compounds in ionic liquids and more easily extraction of sulphur compounds from fuel. The MD results are in good agreement with experimental desulphurisation performance.