Molecular dynamics simulation study on thermophysical properties of a three-component RP-3 surrogate fuel at sub/supercritical pressure

ZX Xu and HZ Han and YH Li and MY Zhu, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 161, 108170 (2025).

DOI: 10.1016/j.icheatmasstransfer.2024.108170

Due to the complexity of the composition of traditional aviation kerosene, simplified surrogate fuel mixtures are commonly used to study the thermophysical properties of RP3 aviation kerosene. In this study, equilibrium molecular dynamics (EMD) using the TraPPE-UA force field was employed to simulate the thermophysical properties of pure components of n-decane, 1,3,5-trimethylcyclohexane, and n-propylbenzene, as well as their constituent substitute fuel mixtures. The simulation results demonstrate that substitute fuel mixtures have the ability to accurately predict variations in thermal conductivity and density of RP3 aviation kerosene with temperature. The average absolute relative errors (AREs) of density and thermal conductivity under different pressures are 1.50 %, 3.17 %, and 3.40 %, and 3.85 %, 4.72 %, and 4.65 %, respectively. To gain a better understanding of how temperature affects the thermal physical properties and molecular conformation of substitute fuel blends, the radial distribution functions, angular distribution functions, end-to-end distances, and gyration radius of liquid molecules were calculated. This study offers a molecular-level understanding of the temperature dependence of thermal conductivity in surrogate fuels, thereby providing deeper insights into the thermal conductivity of aviation kerosene RP-3.

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