ISORROPIA‐MCX: Enabling Sensitivity Analysis With Multicomplex Variables in the Aerosol Thermodynamic Model, ISORROPIA
ISORROPIA‐MCX: Enabling Sensitivity Analysis With Multicomplex Variables in the Aerosol Thermodynamic Model, ISORROPIA
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DOI：
10.1029/2022ea002729
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发表时间：
2023-06
影响因子：
3.1
通讯作者：
Bryan C Berman;S. Capps;Isaiah Sauvageau;Eric Gao;S. Eastham;R. Russell
中科院分区：
文献类型：
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作者：
Bryan C Berman;S. Capps;Isaiah Sauvageau;Eric Gao;S. Eastham;R. Russell
利用大气化学传输模式进行的敏感性分析可用于量化特定排放对污染物浓度的影响。这些信息有助于针对影响人类健康和公共福利的污染物的排放控制策略进行高效的环境决策。多复步长法（MCX）是一种灵敏度分析方法，可以计算具有解析精度的非线性算法的一阶和高阶灵敏度。与著名的有限差分法相比，MCX方法计算起来也很简单，但不会因减去具有公共前导位的数字而产生精度误差，并且无需调整步长。气溶胶无机平衡热力学模型ISORROPIA处理了铵、氯、硝酸盐、钠、硫酸盐、钙、钾和镁，该模型被扩展为利用多复杂步骤方法（ISORROPIA‐MCX）来分析污染物总量对分配到不同相的浓度的影响。这使得在评估输入参数的变化对输出变量的影响时，可以同时计算泰勒级数展开式中的一阶、二阶和交叉灵敏度项，从而在函数为非线性时提高估计效果的准确性。ISORROPIA编码高度非线性的过程，展示了多复杂的步骤方法的计算优势，以及裂缝的解决方案的方法的局限性。利用ISORROPIA‐MCX，首次利用交叉敏感度项评估了气溶胶前体物总浓度对气溶胶酸度的影响。
Sensitivity analysis with atmospheric chemical transport models may be used to quantify influences of specific emissions on pollutant concentrations. This information facilitates efficient environmental decision‐making regarding emissions control strategies for pollutants that affect human health and public welfare. The multicomplex step method (MCX) is a sensitivity analysis approach that enables calculation of first‐ and higher‐order sensitivities of a nonlinear algorithm with analytical accuracy. Compared to the well‐known finite difference method, the MCX method is also straight‐forward to compute yet does not suffer from precision errors due to subtracting numbers with common leading digits and eliminates the requirement of tuning the step size. The aerosol inorganic equilibrium thermodynamic model, ISORROPIA, which treats ammonium, chloride, nitrate, sodium, sulfate, calcium, potassium, and magnesium, was augmented to leverage the multicomplex step method (ISORROPIA‐MCX) to analyze the influence that the total amount of a pollutant has on concentrations partitioned into different phases. This enables simultaneous calculation of the first‐order, second‐order, and cross‐sensitivity terms in the Taylor Series expansion when evaluating the impact of changes in input parameters on an output variable, increasing the accuracy of the estimated effect when the functions are nonlinear. ISORROPIA encodes highly nonlinear processes which showcases the computational advantages of the multicomplex step method as well as the limitations of the approach for fractured solution surfaces. With ISORROPIA‐MCX, the influence of total concentrations of aerosol precursors on aerosol acidity are evaluated with cross‐sensitivity terms for the first time.