A review on bioelectrochemical systems for emerging pollutants remediation: A computational approaches

Abstract

A wide range of pollutant compounds are discharged into the environment that they need suitable remediations. For solving the problem, the bioelectrochemical systems (BESs) are green technology suitable for the pollutant treatments. The induced electric current in BESs can stimulate microbes metabolism and increasing electron transfer. It has been reported that the performance of BESs in reducing wastewater emerging pollutants (EPs) reaches more than 90 %. In the BESs, the emerging pollutants as carbon sources plays a significant role between competition and bacterial community and their metabolism. Although some BESs have been presented for the treatment systems, little attention has been paid to the computational approaches and kinetics studies of EPs remediation. Therefore, the current review summarizes the application of BESs for emerging pollutants removal. Moreover, we have provided the predominant microorganisms as well as the microbial metabolism and computational approaches in the biodegradation of EPs. In this review, density functional theory (DFT), molecular dynamics (MD) simulations, computational fluid dynamics (CFD), artificial intelligence or artificial neural networks (ANNs), and quantum mechanics/molecular mechanics (QM/MM) simulations have presented for the BESs. For interpretation of the BESs Michaelis-Menten, First-order kinetic and second order models are suitable kinetic models.