n-Decane is the most commonly used component in surrogate to study the properties of RP-3 aviation kerosene for regenerative cooling systems and the engine injection systems. In this paper, the equilibrium molecular dynamics (EMD) and the reverse non-equilibrium MD (RNEMD) methods are adopted and compared in the prediction of the thermal conductivity of the sub/supercritical n-decane. Four different united atom (UA) force field models and four all-atomic force field models are compared in the EMD simulations. It is found that the UA models predict much better than the all-atom force field models and EMD methods show better prediction accuracy than the RNEMD methods with the same UA models. The SKS model has the best prediction accuracy among all the force field models for EMD and RNEMD simulations. The MD results are compared with experimental data of RP-3 aviation kerosene; it is obtained that the overall averaged absolute relative deviation (AARD) of EMD simulations with the SKS force field model for the single component substitute of aviation kerosene by n-decane is 2.05%. Moreover, the radial distribution functions are calculated via MD simulations to make a better understanding of the temperature dependences of the thermal conductivity at sub/supercritical pressure of n-decane at a molecular level. The findings of this work could provide important guidance for the investigation of thermal conductivity of n-alkanes and n-alkane-based fuels.

n -癸烷是研究再生冷却系统和发动机喷射系统的 RP-3 航空煤油特性的最常用替代成分。本文采用平衡分子动力学(EMD)和反向非平衡MD(RNEMD)方法对亚/超临界n的热导率进行预测。-癸烷。在 EMD 模拟中比较了四种不同的联合原子 (UA) 力场模型和四种全原子力场模型。发现UA模型比全原子力场模型预测得更好，并且EMD方法比具有相同UA模型的RNEMD方法显示出更好的预测精度。在所有用于 EMD 和 RNEMD 模拟的力场模型中，SKS 模型具有最好的预测精度。MD结果与RP-3航空煤油的实验数据对比；得到使用SKS力场模型的EMD模拟的整体平均绝对相对偏差（AARD），用于航空煤油的单组分替代品n-癸烷为 2.05%。此外，径向分布函数是通过 MD 模拟计算的，以便在分子水平上更好地了解正癸烷在亚临界/超临界压力下的热导率的温度依赖性。这项工作的发现可以为研究正构烷烃和基于正构烷烃的燃料的热导率提供重要指导。