Sub-to-supercritical properties and inhomogeneity of JP-10 using molecular dynamics simulation

YT Wang and SY Gong and L Li and GZ Liu, FUEL, 288, 119696 (2021).

DOI: 10.1016/j.fuel.2020.119696

JP-10, as one single-component aviation fuel, usually undergoes a sub- to-supercritical phase transition through channels due to the extreme temperature and pressure when applied in the regeneration cooling process. Predicting JP-10 properties during this transition has always been one task which is far from trivial. In this study, equilibrium molecular dynamics simulations with three forcefields (OPLS-AA, COMPASS (II) and TraPPE-UAf) are employed to model JP-10 under the pressure from 1.48 MPa to 6.00 MPa and temperature from 250 K to 900 K. The OPLS forcefield achieves the most satisfactory result in predictions of density, viscosity, thermal conductivity and critical parameters, with few mispredictions in the transcritical area. To further explore the divergences, inhomogeneity, as an inherent property of supercritical fluids which disturbs EMD simulations near the critical point, is described by Vomnoi tessellation and quantitatively analyzed by evaluating the local density augmentation and enhancement factor under various conditions. Simulation results show an increasing tendency in local density augmentation of supercritical JP-10 with the decreasing of the bulk density in the range of this work.

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