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A general predictive methodology for fuel-mixture properties up to supercritical conditions

Geber, E., Rodriguez, C., Karathanassis, I. K. ORCID: 0000-0001-9025-2866 , Lopez-Pintor, D., Manin, J., Pickett, L. & Gavaises, M. ORCID: 0000-0003-0874-8534 (2023). A general predictive methodology for fuel-mixture properties up to supercritical conditions. Fluid Phase Equilibria, 574, article number 113888. doi: 10.1016/j.fluid.2023.113888


A predictive thermodynamic model is utilized for the calculation of fuel properties of oxymethylene dimethyl ethers (OME3–4), surrogates for gasoline, diesel and aviation fuel, as well as alcohol blends with gasoline and diesel. The alcohols used for these blends are methanol, ethanol, propanol, butanol and pentanol; their mixing ratio ranges from 10 to 50% by volume. The model is based on the Perturbed-Chain Statistical Association Fluid Theory (PC-SAFT) equation of state (EoS) and Vapor Liquid Equilibrium (VLE) calculations at constant temperature, density and composition. The model includes the association term, with the assumption of two association sites (2B scheme), to enable the modeling of alcohols. The pure-component parameters are estimated based on the Group Contribution (GC) method of various sources, as well as a parametrization model specifically designed for the case of OME3–4. The results of the computational model for the density, vapor pressure and distillation curves at various conditions, including high-pressure, high-temperature (HPHT), are compared to experimental and computational data available in the literature. In the cases where no measurements are available for the surrogates, experimental data for the corresponding target fuel are used, taking into consideration the inherent deviation in properties between real and surrogate fuel. Overall, the results are in good agreement with the data from the literature, with the average deviation not exceeding 12% for temperature (Kelvin) on the distillation curves, 10% for density and 46% for vapor pressure and the general trend being captured successfully. The use of different pure component parameter estimation techniques can further improve the prediction quality in the cases of OME3–4 and the aviation fuel surrogate, especially for the vapor pressure, leading to an average deviation lower than 18%. These results demonstrate the predictive capabilities of the model, which extend to a wide range of fuel types and pressure/temperature conditions. Through this investigation, the present work aims to establish the limits of applicability of this thermodynamic property prediction methodology.

Publication Type: Article
Additional Information: This is an open access article distributed under the terms of the Creative Commons CC-BY license, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Publisher Keywords: PC-SAFT, Vapor-liquid equilibrium, Fuel surrogates, Multicomponent fuels, Group contribution theory
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
T Technology > TA Engineering (General). Civil engineering (General)
Departments: School of Science & Technology > Engineering
SWORD Depositor:
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