Abstract
Understanding the thermophysical and dynamic characteristics of hydrocarbon blends is crucial for optimizing engine performance and emissions control. By investigating the properties of blends with diverse biomass-derived oxygenates (BDO) as green fuel additives, we aim to mitigate toxic aromatic compounds in both conventional and reformulated gasoline. Experimental verification of prior molecular dynamics (MD) simulation results on gasoline+alkyl levulinate blends establishes the validity of our gasoline model, establishing MD simulations as a powerful tool for investigating blend properties. Subsequent MD simulations estimate the density, viscosity, and compressibility of three gasoline formulations blended with four BDOs (butanol, dimethyl ether, methyl ethyl ketone, and methyl pentanoate). At the molecular level, these BDOs exhibit similar solvation environments in blends, except for butanol, which influences their dynamic properties. Methyl pentanoate and butanol emerge as potent candidates for green fuel integration in conventional gasoline, albeit with limited effectiveness in low-aromatic content fuel corresponding to aromatic mole fraction of 0-0.16. Introducing butyl levulinate significantly enhances valid compositions from 18% in binary blends to 70% in ternary blends, with 100% success in one of the reformulated gasoline formulations.
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