论文标题
多个势能表面上的动力学：与超生酸有关的基本过程的定量研究
Dynamics on Multiple Potential Energy Surfaces: Quantitative Studies of Elementary Processes Relevant to Hypersonics
论文作者
论文摘要
讨论了适用于高超音速模型计算中应用的三局系统的热和振动放松率的测定。为此，需要以高精度来计算地面和电子激发状态物种的势能表面，而准经典或量子核动力学模拟为确定相关速率提供了基础。这些包括热反应速率，状态到状态的横截面或振动弛豫率。对于示例性系统 - [NNO]，[NOO]和[CNO] - 描述了所有单个步骤，并为它们提供了文献概述。最后，由于其中一些数量涉及相当大的计算费用，因此，讨论了基于神经网络的有效模型的构建。所有此类数据都是必需的，并用于更粗糙的计算流体动力学模拟中。
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state species need to be computed and represented with high accuracy and quasiclassical or quantum nuclear dynamics simulations provide the basis for determining the relevant rates. These include thermal reaction rates, state-to-state cross-sections, or vibrational relaxation rates. For exemplary systems - [NNO], [NOO], and [CNO] - all individual steps are described and a literature overview for them is provided. Finally, as some of these quantities involve considerable computational expense, for the example of state-to-state cross sections the construction of an efficient model based on neural networks is discussed. All such data is required and being used in more coarse-grained computational fluid dynamics simulations.
