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Oxygen transport properties estimation by classical trajectory-direct simulation Monte Carlo

机译:用经典轨迹直接模拟法估算氧气传输特性

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摘要

Coupling direct simulation Monte Carlo (DSMC) simulations with classical trajectory calculations is a powerful tool to improve predictive capabilities of computational dilute gas dynamics. The considerable increase in computational effort outlined in early applications of the method can be compensated by running simulations on massively parallel computers. In particular, Graphics Processing Unit acceleration has been found quite effective in reducing computing time of classical trajectory (CT)-DSMC simulations. The aim of the present work is to study dilute molecular oxygen flows by modeling binary collisions, in the rigid rotor approximation, through an accurate Potential Energy Surface (PES), obtained by molecular beams scattering. The PES accuracy is assessed by calculating molecular oxygen transport properties by different equilibrium and non-equilibrium CT-DSMC based simulations that provide close values of the transport properties. Comparisons with available experimental data are presented and discussed in the temperature range 300-900 K, where vibrational degrees of freedom are expected to play a limited (but not always negligible) role. (C) 2015 AIP Publishing LLC.
机译:将直接模拟蒙特卡罗(DSMC)模拟与经典轨迹计算相结合是提高计算稀薄气体动力学预测能力的强大工具。该方法早期应用中概述的计算工作量的显着增加可以通过在大型并行计算机上运行仿真来弥补。特别是,已发现图形处理单元加速在减少经典轨迹(CT)-DSMC仿真的计算时间方面非常有效。本工作的目的是通过对二元碰撞建模,在刚性转子近似中,通过分子束散射获得的准确的势能面(PES),来研究稀释的分子氧流。通过基于不同平衡和非平衡CT-DSMC的模拟计算分子氧的传输特性,可以评估PES的准确性,这些模拟提供了接近的传输特性值。提出并讨论了与可用实验数据的比较,温度范围为300-900 K,在该温度范围内,振动的自由度预计会发挥有限的作用(但并不总是可以忽略不计)。 (C)2015 AIP Publishing LLC。

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