Thermal accommodation coefficients (TAC) between aluminum and noble gases were studied with molecular dynamics (MD) simulations. Gases interacting with aluminum substrates were modeled by MD with gas velocities sampled from the Maxwell–Boltzmann distribution to give accumulated TAC results. Different implementations of the equation to calculate the TAC, which differ in the amount of information gleaned from MD and the corresponding simulation results, were carefully discussed. The best formula for MD modeling in finite simulation time was determined. Additionally, the influence of the combining rules applied on aluminum–noble gas interatomic potential was characterized with the well-known Lennard–Jones 12–6 potential combined with Lorentz–Berthelot and Fender–Halsey mixing rules. The results were compared with experimental values and previous analytical model. TACs simulated with Fender–Halsey rules present excellent agreement with the experimental values. Detailed TAC distributions and accumulated TAC convergence are also included. © 2017 American Institute of Chemical Engineers AIChE J, 2017

中文翻译：

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铝-惰性气体界面热容系数的分子模拟研究

通过分子动力学（MD）模拟研究了铝和稀有气体之间的热调节系数（TAC）。MD与铝基板相互作用的气体通过从麦克斯韦-玻尔兹曼分布中采样的气体速度进行建模，以得出累积的TAC结果。仔细讨论了用于计算TAC的方程的不同实现方式，这些实现方式从MD收集的信息量和相应的仿真结果有所不同。确定了在有限的仿真时间内进行MD建模的最佳公式。此外，结合规则对铝-惰性气体原子间电势的影响还通过著名的Lennard-Jones 12-6电势与Lorentz-Berthelot和Fender-Halsey混合规则进行了表征。将结果与实验值和先前的分析模型进行比较。用Fender-Halsey规则模拟的TAC与实验值表现出极好的一致性。详细的TAC分布和累积的TAC收敛也包括在内。©2017美国化学工程师学会AIChE的Ĵ，2017年