Model-based compositional predictions for a differential scanning calorimetry/thermogravimetric analysis-mass spectrometry system used for heat of vaporization measurements

Dutta, Abhijit; Fioroni, Gina M.; Christensen, Earl D.; Hays, Cameron K.; Fouts, Lisa; Watanasiri, Suphat; McCormick, Robert L.

doi:10.1016/j.fuel.2022.123550

Model-based compositional predictions for a differential scanning calorimetry/thermogravimetric analysis-mass spectrometry system used for heat of vaporization measurements

Journal Article · Wed Feb 16 23:00:00 EST 2022 · Fuel

DOI:https://doi.org/10.1016/j.fuel.2022.123550· OSTI ID:1847255

^[1]; ^[1]; ^[1]; Hays, Cameron K. ^[1]; Fouts, Lisa ^[1]; Watanasiri, Suphat ^[1]; ^[1]

National Renewable Energy Lab. (NREL), Golden, CO (United States)

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 study 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.

View Accepted Manuscript (DOE)

Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Bioenergy Technologies Office; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1847255

Report Number(s):: NREL/JA-5100-81445; MainId:82218; UUID:15ecf215-bbb7-4804-9393-7734b6ffbe45; MainAdminID:63899

Journal Information:: Fuel, Journal Name: Fuel Vol. 318; ISSN 0016-2361

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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33 ADVANCED PROPULSION SYSTEMS
Aspen Plus modeling
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ethanol hydrocarbon mixture
heat of vaporization (HOV)
hydrocarbon fuel
mass spectrometry (MS)
thermogravimetric analysis (TGA)

Model-based compositional predictions for a differential scanning calorimetry/thermogravimetric analysis-mass spectrometry system used for heat of vaporization measurements

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