Shedding Light on Miniaturized Dialysis Using MXene 2D Materials: A Computational Chemistry Approach

[Image: see text] Materials science can pave the way toward developing novel devices at the service of human life. In recent years, computational materials engineering has been promising in predicting material performance prior to the experiments. Herein, this capability has been carefully employed to tackle severe problems associated with kidney diseases through proposing novel nanolayers to adsorb urea and accordingly causing the wearable artificial kidney (WAK) to be viable. The two-dimensional metal carbide and nitride (MXene) nanosheets can leverage the performance of various devices since they are highly tunable along with fascinating surface chemistry properties. In this study, molecular dynamics (MD) simulations were exploited to investigate the interactions between urea and different MXene nanosheets. To this end, detailed analyses were performed that clarify the suitability of these nanostructures in urea adsorption. The atomistic simulations were carried out on Mn(2)C, Cd(2)C, Cu(2)C, Ti(2)C, W(2)C, Ta(2)C, and urea to determine the most appropriate urea-removing adsorbent. It was found that Cd(2)C was more efficient followed by Mn(2)C, which can be effectively exploited in WAK devices at the service of human health.