基于HITEMP数据库的分子吸收光谱高精度快速建模方法

为解决高温环境下分子吸收光谱精确计算的时间复杂性,满足宽光谱测量领域对理论吸收光谱计算的需求,本研究利用Python语言以逐线计算为基础,结合线型函数的简化、线翼截止准则和谱线数据库的优化,建立了基于高温分子吸收参数数据库(High-Temperature molecular spectroscopic absorption parameters data-base,HITEMP)的分子吸收光谱精确快速计算模型。以Hartmann-Tran线型函数作为吸收光谱标准线型编写部分相关二次速度依赖硬碰撞函数(partially-Correlated quadratic-Speed-Dependent Hard-Collision Profile,pCqSDHC),结合复概率函数(Complex Probability Function,CPF)简化模型实现了线型函数的精确快速计算,相较于理论计算模型计算速度提高了20倍。按照光谱计算残差在10-5量级确定了固定波数截断结合谱线半宽等倍数截断的线翼截止准则。以阈值线强度10-25 cm^(-1)/(mol∙cm^(-2))为标准筛选了每100 K温度梯度时的光谱数据,整合得到优化数据库。在6500~8000 cm^(-1)范围内对水分子的吸收光谱进行计算,并与“SpectraPlot.com”分子气体集成光谱建模网站仿真结果对比,逐线模型的计算误差在10^(-7)量级,优化模型的计算误差在10-5量级,计算速度平均提升25倍。该模型满足吸收光谱测量中对于理论吸收光谱的高效准确计算,为复杂环境中基于宽调谐、超连续激光吸收光谱的测量研究提供了理论模型基础。

The Effects of Line-Wing Cutoff in LBL Integration on Radiation Calculations

There are three basic methods in radiative transfer calculations, i.e., line-by-line （LBL） integration, correlated k-distribution method, and band model. The LBL integration is the most accurate of all, in which, there are two quadrature algorithms named in this paper as integration by lines and by sampling points when calculating atmospheric transmittance in the considered wavenumher region. Because the LBL integration is the most expensive of all, it is necessary and important to save calculation time hut increase calculation speed when it is put into use in the daily operation in atmospheric remote sensing and atmospheric sounding. A simplified LBL method is given in this paper on the basis of integration by lines, which increases computational speed greatly with keeping the same accuracy. Then, we discuss the effects of different cutoff schemes on atmospheric absorption coefficient, transmittance, and cooling rate under both of accurate and simplified LBL methods in detail. There are four cutoff schemes described in this paper, i.e., CUTOFFs 1, 2, 3, and 4. It is shown by this numerical study that the way to cut off spectral line-wing has a great effect on the accuracy and speed of radiative calculations. The relative errors of the calculated absorption coefficients for CUTOFF 2 are the largest under different pressures, while for CUTOFF 1, they are less than 2% at most of sampling points and for CUTOFFs 3 or 4, they are almost less than 5% in the calculated spectral region, however, the calculation time is reduced greatly. We find in this study that the transmittance in the lower atmosphere is not sensitive to different LBL methods and different cutoff schemes. Whereas for the higher atmosphere, the differences of transmittance results between CUTOFF 2 and each of other three cutoff schemes are the biggest of all no matter for the accurate LBL or for the simplified LBL integrations. By comparison, the best and optimized cutoff scheme is given in this paper finally.

线翼截断方式对大气辐射计算的影响

在大气辐射传输计算方法中,有3种基本方法,即,逐线积分方法,k-分布方法和带模式方法。其中,逐线积分方法是最精确的计算大气透过率的方法,本文根据透过率计算方式的不同,将逐线积分方法分为追线积分法和追点积分法。由于逐线积分计算需要耗费大量的计算时间,在大气遥感和大气探测业务中使用时,必须减少计算成本,提高计算速度。本文在追线积分法的基础上,给出了简化的逐线积分的基本方法,在保证同样计算精度的同时,大大提高了计算速度。对在精确的和简化的逐线积分下,不同线翼截断方式(CUTOFF)对吸收系数、大气透过率和冷却率的影响进行了更详细的探讨。通过数值试验发现,对谱线线翼的截断方式是影响辐射计算精度和计算速度的重要因子。在不同压力下,用CUTOFF=2计算的吸收系数误差最大;对CUTOFF=1,在大多数取样点上误差都小于2%;对CUTOFF=3或4,对绝大多数取样点上计算的吸收系数误差都在5%以内,但所用的计算时间却明显减少。大气低层的透过率对不同的计算方法和不同的线翼截断方式不敏感;对大气高层,无论是对精确的还是简化的逐线积分方法,当CUTOFF=2时的透过率结果与其他线翼截断方式的结果差别较大。通过比较,本文给出线翼截断的优选方案。

一种快速高效的逐线积分大气吸收计算方法

本文发展了一种新的计算大气气体吸收系数以及冷却率的快速数值方法， 并对影响逐线积分精度和计算时间的各种因子进行了详细研究。以大气主要吸收气体ＣＯ２ １５ μｍ带的５００～８００ ｃｍ － １波段为例， 将新方法计算的吸收系数、大气透过率和冷却率结果与经典的逐线积分方法进行了比较。对从地面到１００ ｋｍ 范围的整层大气， 大气透过率的误差不超过０．０００４； 对７０ ｋｍ 以下的大气， 大气冷却率的误差不超过０．００４ Ｋ／ｄ， 而计算时间却节省１～２ 个数量级左右。