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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 Mn2C, Cd2C, Cu2C, Ti2C, W2C, Ta2C, and urea to determine the most appropriate urea-removing adsorbent. It was found that Cd2C was more efficient followed by Mn2C, which can be effectively exploited in WAK devices at the service of human health.

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Purpose The aim of this study was to introduce a smart and responsive drug carrier for Doxorubicin (DOX) and Paclitaxel (PAX) for desirable therapeutic application. Method Loading and releasing of DOX and PAX from smart and pH-sensitive functionalized single-walled carbon nanotube (SWCNTs) and graphene carriers have been simulated by molecular dynamics. The influences of chitosan polymer on proposed carriers have been studied, and both carriers were functionalized with carboxyl groups to improve the loading and releasing properties of the drugs. Results The results showed that DOX could be well adsorbed on both functionalized SWCNTs and graphene. In contrast, there was a weak electrostatic and Van der Waals interaction between both these drugs and carriers at cancerous tissues, which is highly favorable for cancer therapy. Adding trimethyl chitosan (TMC) polymer to carriers facilitated DOX release at acidic tissues. Furthermore, at blood pH, the PAX loaded on the functionalized SWCNTs carrier represented the highest dispersion of the drug while the DOX-graphene showed the highest concentration of the drug at a point. In addition, the mean-square displacement (MSD) results of PAX-graphene indicated that the PAX could be adsorbed quickly and be released slowly. Finally, functionalized graphene-TMC-PAX is a smart drug system with responsive behavior and controllable drug release, which are essential in cancer therapy. Conclusion Simultaneous application of the carboxyl group and TMC can optimize the pH sensitivity of the SWCNTs and graphene to prepare a novel and smart drug carrier for cancer therapy.