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Coarse-Grained Model for N_2-N Relaxation in Hypersonic Shock Conditions using Two-Dimensional Bins

机译:使用二维垃圾箱在超音速冲击条件下N_2-N放松的粗粒模型

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A high fidelity internal energy relaxation model for N_2-N suitable for use in direct simulation Monte Carlo (DSMC) modeling of chemically reacting flows is proposed. A novel two-dimensional binning approach with variable bin energy resolutions in the rotational and vibrational modes is developed for treating the internal mode of N_2. Both bin-to-bin and state-specific relaxation cross sections are obtained using the molecular dynamics/quasi-classical trajectory (MD/QCT) method with two potential energy surfaces as well as the state-specific database of Jaffe et al. The 99 bin model is used in homogeneous DSMC relaxation simulations and is found to be able to recover the state-specific master equation results of Panesi et al. when the Jaffe state-specific cross sections are used. Rotational relaxation energy profiles and relaxation times obtained using the ReaxFF and Jaffe potential energy surfaces (PESs) are in general agreement but there are larger differences between the vibrational relaxation times. These differences become smaller as the translational temperature increases because the difference in the PES energy barrier becomes less important.
机译:的化学反应流建模的高保真内部能量弛豫模型为N_2-N适用于直接模拟蒙特卡洛(DSMC)的使用提出。与在旋转和振动模式可变仓能量分辨率A新颖二维合并方法被用于治疗N_2的内部模式显影。两个单元对bin和状态特异性松弛使用分子动力学/准经典轨迹(MD / QCT)方法具有两个势能获得的横截面表面以及Jaffe等的特定状态的数据库。 99箱模型在均相DSMC松弛模拟中使用和被发现能够恢复Panesi等人的状态特定的主方程的结果。当使用状态特定贾菲横截面。使用ReaxFF和贾菲势能面(的PES)获得旋转松弛能量分布和弛豫时间一般协议,但也有振动弛豫时间之间的较大差异。因为在PES能量势垒的差变得不那么重要,这些差异变得平移温度增加而变小。

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