Prediction of transport properties of fuels in supercritical conditions by molecular dynamics simulation

C Chen and X Jiang and Y Sui, INNOVATIVE SOLUTIONS FOR ENERGY TRANSITIONS, 158, 1700-1705 (2019).

DOI: 10.1016/j.egypro.2019.01.396

Developing reliable method for predicting transport properties of fuels in supercritical environments has long been a matter of serious practical concern in combustion science and technology mainly due to the necessity of developing high-pressure combustion device. Two basic transport properties, i.e. shear viscosity and thermal conductivity, of methane and diesel surrogate fuels in conditions both near to and far from critical point are predicted. The computed values agree well with experimental results in supercritical conditions except for the deviation of shear viscosity in neighborhood of critical region due to critical divergences. The transport properties of n-Heptane in "Spray-H" and n-Dodecane in "Spray-A" conditions are also predicted using the same simulation settings with uncertainty quantification analysis. The statistical errors of density, viscosity and thermal conductivity are estimated to be less than 1.1%, 1.88%, 1.47% and 0.5%, 0.84%, 1.46% under these two conditions. (C) 2019 The Authors. Published by Elsevier Ltd.

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