Model-based compositional predictions for a differential scanning calorimetry/thermogravimetric analysis-mass spectrometry system used for heat of vaporization measurements. (15th June 2022)

• Record Type: Journal Article
• Authors: Dutta, Abhijit; Fioroni, Gina M.; Christensen, Earl D.; Hays, Cameron K.; Fouts, Lisa; Watanasiri, Suphat; McCormick, Robert L.
• Is Part Of: Fuel. Volume 318(2022)
• Publication Date: 2022-06-15
• Subjects: Heat of vaporization (HOV) -- Aspen Plus modeling -- Ethanol hydrocarbon mixture -- Mass spectrometry (MS) -- Differential scanning calorimetry (DSC) -- Thermogravimetric analysis (TGA); Fuel -- Periodicals; Coal -- Periodicals; Coal; Fuel; Periodicals; 662.6
• DOI: 10.1016/j.fuel.2022.123550
• Languages: English
• ISSNs: 0016-2361

Abstract

Highlights: Modeling differential scanning calorimetry/thermogravimetric analysis experiments. Modeling approach to match mass spectrometry ion counts (vapor compositions) Effective for understanding non-ideal behavior of ethanol blended hydrocarbon fuels. Abstract: A Differential Scanning Calorimetry/Thermogravimetric Analysis (DSC/TGA) procedure for determination of Heat of Vaporization (HOV) of fuel and surrogate fuel mixtures has been previously utilized for evaluation of oxygenate impacts on spark ignition fuels. This analysis has been further leveraged with mass spectrometry (MS) to elucidate vapor phase compositional changes during evaporation. In this article we focus on a simple system of three compounds (ethanol, n-hexane, and n-octane) to provide a model-based understanding of the evaporation process under these experimental conditions. An Aspen Plus model was set up to provide liquid and vapor phase concentration predictions during mixture evaporation using the initial mixture composition, and measured temperature and mass loss profiles from DSC/TGA experiments. Agreements between the trends of the MS ion count profiles and model composition predictions provide a degree of validation of this modeling approach that can allow the interpretation and extrapolation of DSC/TGA measurements for more complex fuel mixtures.