A nanoscopic approach on benzene-toluene-xylenes extraction by sulfolane
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Add time:10/01/2019 Source:sciencedirect.com
The properties of sulfolane + benzene-toluene-xylenes (BTXs) liquid mixtures were analyzed using computational chemistry methods, molecular dynamics simulations and quantum chemistry calculations, in order to infer the main features of intermolecular forces and structural characteristics that may justify the large affinity of sulfolane molecules for BTX aromatic compounds. Molecular clustering, spatial distribution, energetics of involved forces, mixtures' dynamics are analyzed as a function of mixture composition and temperature for BTXs, and the findings are related with the suitability of sulfolane for BTXs recovery for oil and gas industry purposes.
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