Artificial intelligence models for predicting calcium and magnesium removal by polyfunctional ketone using ensemble machine learners.

Calcium (Ca2+) and magnesium (Mg2+) are the major scaling ions of reverse osmosis concentrate in zero-liquid discharge systems, causing performance decline. In this study, we predicted the removal of Ca2+ and Mg2+ from simulated reverse osmosis concentrate by functional polyketones (FPKs). Four amines, including 1,2-diaminopropane (DAP), 1-(2-aminoethyl) piperazine (AEP), 1-(3-aminopropyl) imidazole (API), and butyl amine (BA) used to synthesize FPKs. The effects of various factors such as the amount of adsorbent, feed water concentration, and pH were investigated for process optimization. In this study, ensemble learner artificial intelligence models, decision tree (DT), extreme gradient boost (XGB), and random forest (RF) were used to predict Ca2+ and Mg2+ removal by the FPKs. Datasets were collected experimentally using FPKs to remove Ca2+ and Mg2+ from the simulated reverse osmosis concentrate. The predictions were made by XGB, DT, and RF models for the first chosen amine for Ca2+ and then for Mg2+, subsequently, this process was repeated with each amine. The developed DT, RF, and XGB models demonstrated higher coefficients of determination for predicting Mg2+ removal by AEP and DAP (R2 = 0.841-0.935) than by API and BA (R2 = 0.774-0.801) except in the RF and XGB model results (R2 = 0.801-0.846). Overall, the XGB model displayed good results for both Ca2+ and Mg2+ removal but slight changes were observed in the AEP and BA predictions by DT and RF. Therefore, artificial intelligence models may be a viable alternative for further insight in predicting Ca2+ and Mg2+ removal by FPKs from simulated reverse osmosis concentrate.