Automatic estimation of kinetic and isotherm parameters from ZLC experiments
Automatic estimation of kinetic and isotherm parameters from ZLC experiments
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DOI：
10.1016/j.ces.2014.12.062
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发表时间：
2015-04-14
影响因子：
4.7
通讯作者：
Brandani, Stefano
中科院分区：
文献类型：
--
作者：
Friedrich, Daniel;Mangano, Enzo;Brandani, Stefano
为了自动化和改进实验零长柱（ZLC）数据的分析，将通用吸附模拟器应用于ZLC系统的模拟。该ZLC模拟的输出与混合优化策略相关联：将全局遗传算法（GA）与局部Nelder-Mead算法相结合，确保了高效准确的优化过程。通过最小化实验数据和模拟之间的偏差，可以估计吸附剂的动力学和平衡参数。在第一步中，对空白实验的参数进行拟合;从而将探测器和系统管道的动力学考虑在内。在第二步中，同时拟合不同流速和温度下的几个实验。这提高了结果的准确性和可靠性。将自动参数估计应用于在沸石13 X粒料上用二氧化碳进行的ZLC运行。结果与传统的分析方法和独立的测量结果一致。此外，它表明，它是可能的近似正确的吸附等温线从ZLC CUM动力学控制下。自动分析工具允许在拟合中包含非线性效应，并降低了ZLC方法应用的访问障碍。(C)2015爱思唯尔有限公司版权所有。
In order to automate and improve the analysis of the experimental Zero Length Column (ZLC) data a general adsorption simulator is applied to the simulation of the ZLC system. The output of this ZLC simulation is linked to a hybrid optimisation strategy: combining a global Genetic Algorithm (GA) with a local Nelder-Mead algorithm ensures an efficient and accurate optimisation procedure. By minimising the deviation between the experimental data and the simulation the kinetic and equilibrium parameters of the adsorbent can be estimated. In the first step the parameters of the blank experiment are fitted; thus taking the dynamics of the detector and the system piping into account. In the second step several experiments at different flow rates and temperatures are fitted simultaneously. This increases the accuracy and reliability of the results. The automated parameter estimation was applied to ZLC runs with carbon dioxide on zeolite 13X pellets. The results agree with the traditional analysis methods and with independent measurements. In addition it is demonstrated that it is possible to approximate the correct adsorption isotherm from ZLC CUM under kinetic control. The automatic analysis tool allows the inclusion of nonlinear effects in the fitting and lowers the access barrier to the application of the ZLC method. (C) 2015 Elsevier Ltd. All rights reserved.