A computational methodology for formulating gasoline surrogate fuels with accurate physical and chemical kinetic properties

Ahfaz Ahmed, Gokop Goteng, Vijai Shankar, Khalid Al-Qurashi, William L. Roberts, Mani Sarathy

Research output: Contribution to journalArticlepeer-review

141 Scopus citations


Gasoline is the most widely used fuel for light duty automobile transportation, but its molecular complexity makes it intractable to experimentally and computationally study the fundamental combustion properties. Therefore, surrogate fuels with a simpler molecular composition that represent real fuel behavior in one or more aspects are needed to enable repeatable experimental and computational combustion investigations. This study presents a novel computational methodology for formulating surrogates for FACE (fuels for advanced combustion engines) gasolines A and C by combining regression modeling with physical and chemical kinetics simulations. The computational methodology integrates simulation tools executed across different software platforms. Initially, the palette of surrogate species and carbon types for the target fuels were determined from a detailed hydrocarbon analysis (DHA). A regression algorithm implemented in MATLAB was linked to REFPROP for simulation of distillation curves and calculation of physical properties of surrogate compositions. The MATLAB code generates a surrogate composition at each iteration, which is then used to automatically generate CHEMKIN input files that are submitted to homogeneous batch reactor simulations for prediction of research octane number (RON). The regression algorithm determines the optimal surrogate composition to match the fuel properties of FACE A and C gasoline, specifically hydrogen/carbon (H/C) ratio, density, distillation characteristics, carbon types, and RON. The optimal surrogate fuel compositions obtained using the present computational approach was compared to the real fuel properties, as well as with surrogate compositions available in the literature. Experiments were conducted within a Cooperative Fuels Research (CFR) engine operating under controlled autoignition (CAI) mode to compare the formulated surrogates against the real fuels. Carbon monoxide measurements indicated that the proposed surrogates accurately reproduced the global reactivity of the real fuels across various combustion regimes.
Original languageEnglish (US)
Pages (from-to)290-300
Number of pages11
StatePublished - Mar 2015

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The authors acknowledge Dr. Marcia Huber at NIST Boulder Colorado, USA for her comments and suggestions regarding the ADC simulations. The authors thank Mr. Adrian I. Ichim from the KAUST CCRC for preparing the engine test cell. The authors acknowledge funding support from the Clean Combustion Research Center and from Saudi Aramco under the FUELCOM program.

ASJC Scopus subject areas

  • Energy Engineering and Power Technology
  • Organic Chemistry
  • Chemical Engineering(all)
  • Fuel Technology


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