临近空间大气化学过程快速建模技术初探

围绕临近空间大气化学过程数值模拟计算问题,以平流层大气4个典型光化学系统为例,运用化学动理学预处理(KPP)工具,对不同复杂度的光化学反应质量平衡方程体系进行预处理,快速建立各系统化学动理学方程组的代数表示;针对模型中的大刚性ODE方程组,选取6种不同的数值计算方案(rodas,ros3,ros4,rosenbrock...

Computer-aided Chemical Kinetic Modeling in Near Space

As the typical processes in stratospheric photochemical reactions, four systems with different complicities in mass balance equations are selected as the bench mark cases, to show the efficiency and convenience for application of the Chemical Kinetics Preprocess (KPP) tool in Near Space chemical modelings. Focusing on the large rigid ODE equations in the model, six different numerical calculation schemes are selected (rodas, ros3, ros4, rosenbrock, sdirk, seulex), to realize the discrete representation of ODE equations, and automatically generate the required calculation code. On this basis, the numerical simulation experiments of stratospheric photochemical processes are carried out, focusing on: (i) the computational efficiency and stability of the numerical calculation schemes; (ii) the evolution of main chemical components of each system with time; (iii) the influence of the complexity of the photochemical system on the changes of the main components of each model. Simulation results show that the KPP tool can effectively cope with the increase of the complexity of atmospheric chemical reaction system in adjacent space, shorten the modeling and testing period of atmospheric chemical model, and provide effective technical support for the research of the atmospheric chemical process in adjacent space.