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Response surface method is used to build models for predicting an octane number and determining the component proportions of a gasoline surrogate fuel. The fuel is synthesized using toluene, iso-octane, and n-heptane and is referred to as toluene reference fuel. The built models include second-order model and third-order model. Both models can excellently predict the octane number of the toluene reference fuel with known component proportions. Moreover, the third-order model is more accurate than second-order model in determining the component proportions of the toluene reference fuel, and the relative error is less than 8%. Therefore, the third-order model can accurately predict the octane number and determine the component proportions of the toluene reference fuel. Moreover, a new reduced mechanism of the toluene reference fuel is proposed and validated by using shock tube ignition delay and in-cylinder pressure in a homogeneous charge compression ignition engine. The toluene reference fuel mechanism coupled with third-order model is used to simulate the ignition delay of American gasoline (RD387) and the homogeneous charge compression ignition combustion behaviors of European gasoline (ULG95). Both cases are simulated thoroughly.

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