临近空间大气化学过程快速建模技术初探  

Computer-aided Chemical Kinetic Modeling in Near Space

作　　者：张思聪 成巍 王承志 李汇军 ZHANG Sicong;CHENG Wei;WANG Chengzhi;LI Huijun(Academy of Astronautics,Nanjing University of Aeronautics and Astronautics,Nanjing 210019;Beijing Institute of Applied Meteorology,Beijing 100029)

机构地区：[1]南京航空航天大学航天学院,南京210019 [2]北京应用气象研究所,北京100029

出　　处：《空间科学学报》2022年第1期91-102,共12页Chinese Journal of Space Science

基　　金：国家自然科学基金项目(41775039);科技部重大自然灾害监测预警与防范重点专项项目(2018 YFC1506201)共同资助。

摘　　要：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,sdirk,seulex),实现ODE方程组的离散表示,并自动生成所需计算代码。在此基础上,开展平流层光化学过程数值模拟试验,重点考察了:各数值计算方案的计算效率和计算稳定性;各系统主要化学成分随着时间的演化规律;光化学系统复杂度对各模型主要成分变化的影响。模拟结果显示:KPP工具能有效应对临近空间大气化学反应系统复杂度的增长,缩短大气化学模型建模与检验周期,为临近空间大气化学过程研究提供有效技术支撑。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.

关 键 词：临近空间 大气化学 动理学预处理器 数值模拟 

分 类 号：P351[天文地球—空间物理学]