Establishment of Fuzzy Langmuir Adsorption Model and Prediction of Chromatographic Behavior,Advanced Theory and Simulations

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Establishment of Fuzzy Langmuir Adsorption Model and Prediction of Chromatographic Behavior
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2022-04-25 , DOI: 10.1002/adts.202200050
Shoujiang Li _{1,

2} , Shaoyan Wang ₁

Affiliation

In order to accurately predict the complex chromatographic behaviors of the components to be separated, the fuzzy Langmuir adsorption equations and the back propagation-artificial neural network (BP-ANN) are combined to establish fuzzy Langmuir adsorption models. Herein, the fuzzy Langmuir adsorption equations are deduced based on a series of different traditional adsorption equations such as with or without competition, one or two kinds of adsorbed sites, monomolecular or multimolecular adsorption, etc. The major adsorption parameter C_i (form concentration) is the function of the actual concentration c_i, expressed in matrix form constructed by BP-ANN and is obtained by solving the equilibrium dispersive chromatography model with the inverse method and genetic algorithm. Finally, the fuzzy Langmuir models are applied to study the chromatographic behaviors of m-cresol and p-cresol on MIL-53 (Al) stationary phase. The results show that the models have excellent curve fitting ability, and can be used to determine the adsorption relationship and predict the chromatographic elution curves under complex or unknown adsorption mechanism.

中文翻译：

模糊朗缪尔吸附模型的建立及色谱行为的预测

为了准确预测待分离组分的复杂色谱行为，将模糊朗缪尔吸附方程与反向传播人工神经网络（BP-ANN）相结合，建立模糊朗缪尔吸附模型。在此，模糊朗缪尔吸附方程是基于一系列不同的传统吸附方程，如有无竞争、一种或两种吸附位点、单分子或多分子吸附等。主要吸附参数C _i（形式浓度）是实际浓度c _i的函数, 以 BP-ANN 构建的矩阵形式表示，通过逆方法和遗传算法求解平衡色散色谱模型得到。最后，应用模糊Langmuir模型研究了间甲酚和对甲酚在MIL-53(Al)固定相上的色谱行为。结果表明，该模型具有良好的曲线拟合能力，可用于确定吸附关系，预测复杂或未知吸附机理下的色谱洗脱曲线。

更新日期：2022-04-25

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