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Development of a Liquid Extraction Process for Removal of Sulfur Compounds from Gasoline using Quantum/Molecular Mechanics Methods

Combined AM1/MM+ or 6-31G*/MM+ methods were used to guide the development of a liquid extraction process for the removal of sulfur compounds from gasoline using an aqueous solvent containing n-butylamine (NBA). The extraction mechanism was via forming micelles of NBA around single sulfur compounds. Micelles containing 6 to 192 moles of NBA were computationally found to form spontaneously in an aqueous environment. With increasing NBA amounts, total sulfur removal increased in extraction experiments. However, not all sulfur compounds were extracted simultaneously. Extraction selectivities were correlated to calculated formation energies between individual sulfur compounds and a single molecule of NBA. This suggested that extraction selectivity depended on attraction of each sulfur compound out of the gasoline to the NBA micelle wall. To provide sufficient extraction time, the number of extraction stages was investigated. The results predicted that about 10 theoretical stages would be required to achieve the 2006 specification of less than 30 ppm of sulfur in the gasoline evaluated.

 

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Hydrocarbon Absorption In Molten Tetrachloroaluminates



Chemical Mechanisms In Hydrogen Sulfide Decomposition to Hydrogen and Sulfur



Solvent Effects In The Conversion of Anthraquinone to Antrahydroquinone and Simultaneously Hydrogen Sulfide to Hydrogen and Sulfur



Modeling The Folding and Hydrogen Production of Clostridium acetobutylicum and Clostridium saccharobutylium Mutants Using Electrostatic Potential Surfaces and Molecular Dynamics


Determination Of Mechanisms Via Computational Chemistry For Xylene And Hydroxynaphthalene Separations On Beta-Cyclodextrin




Development of a Liquid Extraction Process for Removal of Sulfur Compounds from Gasoline using Quantum/Molecular Mechanics Methods


Correlation of Rate and Michaelis Constants with Atomic Charge for the Dehydrogenation of Butyryl-CoA Derivatives Using Human Glutaryl-CoA Dehydrogenase


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