Fuel surrogates, simplified representations of complex fuels, play a crucial role in understanding fuel behavior and developing efficient combustion technologies. Previously published surrogates, specifically those designed to model shock tube speciation data, exhibit chemical functional group fragmentation similar in both type and quantity to their parent fuels, suggesting the importance of matching chemical functional groups for surrogates. This paper presents a data-driven optimization procedure for formulating fuel surrogates exclusively by matching chemical functional groups to their parent fuels. The resulting surrogates enable accurate modeling of speciation results, provide valuable insights into reaction kinetics, and are shown to consistently reproduce the ignition quality of their parent fuels, as represented by the Derived Cetane Number (DCN). The method automatically selects the appropriate number and type of components and optimizes their compositions to achieve similar chemical functional group compositions as the target fuel. The applicability of the method is demonstrated by formulating surrogates for two reference jet fuels (Jet-A POSF-10325, F-24), one synthetic alcohol-to-jet fuel (ATJ POSF11498), and a blend of ATJ/F-24 (50/50 vol ratio). Additionally, comparisons of rate of production, rate of progress, and sensitivity analyses in chemical kinetics modeling of the fuels and their surrogates highlight the consistency in outputs between surrogates with different compositions but similar chemical functional group fragmentation.
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