Mechanical characterization of nanoporous two-dimensional Ti3C2 MXene membranes

We performed a molecular dynamics simulation to study the mechanical properties of nanoporous two-dimensional Ti3C2 MXene membranes. The aim is to find out whether these membranes are strong enough to maintain their mechanical integrity in the reverse osmosis desalination process. We modeled the atomic interaction potential of the Ti3C2 system using a reactive force field (ReaxFF) potential. The obtained results indicate that the ultimate strength of nanoporous MXene membranes decreases with an increase in the nanoporous surface and the separation distance in the armchair direction. However, it increases with the decrease of separation distance following the zigzag direction. The Young's modulus of Ti3C2 with a grating nanoporous (112 rectangle pores) was found to be equal to 475.699 GPa and 421.008 GPa, and the calculated fracture pressures at 300K were equal to 30.09 GPa and 28.25 GPa for porous with 28.666 angstrom 2 and 38.639 angstrom 2 respectively. The simulation findings are in good agreement with experimental ones for a sample without pores.

Automated summary

A molecular dynamics simulation was conducted to study the mechanical properties of nanoporous two-dimensional Ti3C2 MXene membranes. It was found that the ultimate strength of the membranes decreases with an increase in the nanoporous surface and the separation distance in the armchair direction, but increases with a decrease in the separation distance following the zigzag direction.