Insight into ANN and RSM Models’ Predictive Performance for Mechanistic Aspects of Cr(VI) Uptake by Layered Double Hydroxide Nanocomposites from Water

Abstract

Mathematical predictive models are vital tools for understanding of pollutant uptake during adsorptive water and wastewater treatment processes. In this study, applications of CoAl-LDH and its bentonite-CoAl intercalated LDH (bentonite-CoAl-LDH) for uptake of Cr(VI) from water were modeled using response surface methodology (RSM) and artificial neural network (ANN), and their performance for predicting equilibrium, thermodynamics and kinetics of the Cr(VI) uptake were assessed and compared based on coefficient of determination (R2) and root mean square error (RMSE). The uptake of Cr(VI) fits well quartic RSM polynomial models and ANN models based on Levenberg–Marquardt algorithms (ANN-LMA). Both models predicted a better fit for the Langmuir model compared to the Freundlich model for the Cr(VI) uptake. The predicted non-linear Langmuir model contestant (KL) values, for both the RSM and ANN-LMA models yielded better ∆G◦, ∆H and ∆S predictions which supported the actual feasible, spontaneous and greater order of reaction as well as exothermic nature of Cr(VI) uptake onto the tested adsorbents. Employing the linear Langmuir model KL values dwindles the thermodynamic parameter predictions, especially for the RSM models. The excellent kinetic parameter predictions for the ANN-LMA models further indicate a mainly pseudo-second-order process, thus confirming the predominant chemisorption mechanism as established by the Cr(VI) speciation and surface charges for the Cr(VI) uptake by both CoAl-LDH and bentonite-CoAl-LDH. The ANN-LMA models showed consistent and insignificant decline in their predictions under different mechanistic studies carried out compared to the RSM models. This study demonstrates the high potential reliability of ANN-LMA models in capturing Cr(VI) adsorption data for LDHs nanocomposite heavy metal uptake in water and wastewater treatment.