Arsenic in groundwater is a harmful and hazardous substance that must be removed to protect human health and safety. Adsorption, particularly using metal oxides, is a cost-effective way to treat contaminated water. These metal oxides must be selected systematically to identify the best material and optimal operating conditions for the removal of arsenic from water. Experimental research has been the primary emphasis of prior work, which is time-consuming and costly. The previous simulation studies have been limited to specific adsorbents such as iron oxides. It is necessary to study other metal oxides to determine which ones are the most effective at removing arsenic from water. In this work, a molecular simulation computational framework using molecular dynamics and Monte Carlo simulations was developed to investigate the adsorption of arsenic using various potential metal oxides. The molecular structures have been optimized and proceeded with sorption calculations to observe the adsorption capabilities of metal oxides. In this study, 15 selected metal oxides were screened at a pressure of 100 kPa and a temperature of 298 K for As(V) in the form of HAsO4 at pH 7. Based on adsorption capacity calculations for selected metal oxides/hydroxides, aluminum hydroxide (Al(OH)3), ferric hydroxide (FeOOH), lanthanum hydroxide La(OH)3, and stannic oxide (SnO2) were the most effective adsorbents with adsorption capacities of 197, 73.6, 151, and 42.7 mg/g, respectively, suggesting that metal hydroxides are more effective in treating arsenic-contaminated water than metal oxides. The computational results were comparable with previously published literature with a percentage error of 1%. Additionally, SnO2, which is rather unconventional to be used in this application, demonstrates potential for arsenic removal and could be further explored. The effects of pH from 1 to 13, temperature from 281.15 to 331.15 K, and pressure from 100 to 350 kPa were studied. Results revealed that adsorption capacity decreased for the high-temperature applications while experiencing an increase in pressure-promoted adsorption. Furthermore, response surface methodology (RSM) has been employed to develop a regression model to describe the effect of operating variables on the adsorption capacity of screened adsorbents for arsenic removal. The RSM models utilizing CCD (central composite design) were developed for Al(OH)3, La(OH)3, and FeOOH, having R2 values 0.92, 0.67, and 0.95, respectively, suggesting that the models developed were correct.
Membrane fouling is a critical bottleneck to the widespread adoption of membrane separation processes. It diminishes the membrane permeability and results in high operational energy costs. The current study presents optimizing the operating parameters of a novel rotating biological contactor (RBC) integrated with an external membrane (RBC + ME) that combines membrane technology with an RBC. In the RBC + ME, the membrane panel is placed external to the bioreactor. Response surface methodology (RSM) is applied to optimize the membrane permeability through three operating parameters (hydraulic retention time (HRT), rotational disk speed, and sludge retention time (SRT)). The artificial neural networks (ANN) and support vector machine (SVM) are implemented to depict the statistical modelling approach using experimental data sets. The results showed that all three operating parameters contribute significantly to the performance of the bioreactor. RSM revealed an optimum value of 40.7 rpm disk rotational speed, 18 h HRT and 12.4 d SRT, respectively. An ANN model with ten hidden layers provides the highest R2 value, while the SVM model with the Bayesian optimizer provides the highest R2. RSM, ANN, and SVM models reveal the highest R-square values of 0.97, 0.99, and 0.99, respectively. Machine learning techniques help predict the model based on the experimental results and training data sets.