Congruity of Butyl Butyrate and Limonene as Potential Blends to Produce Green and Sustainable Aviation Fuels

The present study uses molecular dynamics simulations to perform a systematic analysis for the screening of 14 biomass-derived aviation fuel additives, namely, ethanol, butanol, hexanol, ethyl cyclohexane, methyl levulinate, ethyl levulinate, butyl levulinate, methyl linolenate, limonene, farnesene, butyl butyrate (BB), ethyl octanoate, dibutyl ether, and dibutyl succinate as a sustainable aviation fuel (SAF) blend. The surrogate models for conventional aviation fuel JP8 and Jet A have also been examined. The calculated values of density, isothermal compressibility, dynamic and kinematic viscosities, diffusivity, and thermal conductivity reveal the superiority of BB and limonene as sustainable aviation fuel blends with less propensity to aggregate in water. Moreover, these two blends have a compatible energy density, autoignition temperature, flash point, and freezing point with aviation fuels. As it is essential to tune the compositions of the proposed SAF blends to operate smoothly in the current aircraft engines without any modifications, our studies show up to 50% BB. In comparison, 20–40% limonene can be blended with JP8 as it has several thermophysical and dynamic properties within the recommended limits of aviation fuel. The proposed computational strategy provides a new opportunity to formulate SAF to revolutionize the aviation sector.