Exploring the potential of MXene nanoslit for water desalination through molecular dynamics simulations

The charge features of nanoslit were deemed to exert significant influences on optimization of its desalination performance. The MXene nanoslit carries richness of charge features, thus it should possess exceptional desali-nation performance. However, the optimal application conditions of MXene nanoslit as a water desalination membrane has not been systematically explored. In this work, we adopted molecular dynamics (MD) methods to assess the desalination performance of Ti3C2TX nanoslits. The influence factors, including the termination group, the slit width, temperature, pressure, and thickness were discussed with the expectation of probing the optimal application conditions for MXene nanoslit membranes. Simulation results showed that MXene nanoslit possesses excellent desalination performance thanks to the charge features of the nanoslit channel. The increase of slit width, temperature, and pressure all promote the water permeance but deteriorate the ion rejection performance. Fortunately, the tradeoff between water permanence and ion rejection rate can be mediated by the termination groups. The increase of MXene layer number could effectively improve the desalination performance, taking both water flux and ion rejection performance into account. The present work might provide some valuable sug-gestions for the design of water desalination membranes with exceptional desalination performance by manip-ulating the electrostatic properties of membranes.

Automated summary

This study evaluated the desalination performance of Ti3C2TX nanoslits using molecular dynamics methods, and discussed the factors influencing their performance, including the termination group, slit width, temperature, pressure, and thickness. Simulation results showed that MXene nanoslit exhibits excellent desalination performance due to its charge features. The increase of slit width, temperature, and pressure all promote water permeance but deteriorate ion rejection performance, while the termination groups can mediate the tradeoff between water flux and ion rejection rate. Increasing MXene layer number effectively improves the desalination performance by considering both water flux and ion rejection performance. This work provides valuable suggestions for the design of water desalination membranes with exceptional performance by manipulating the electrostatic properties of membranes.