Mechanical characterization of nanoporous two-dimensional Ti3C2 MXene membranes

Abstract

• The Molecular Dynamics with ReaxFF potential were used to investigate the mechanical properties of nanoporous two-dimensional Ti 3 C 2 MXene. • Young's model decreases with the increase of the area of the nanoporous. • The fracture pressure decrease with the increase of separation distance in the zigzag direction due to anisotropy in the structure of MXene. • The nanoporous Ti 3 C 2 MXene membrane can maintain its mechanical integrity in the reverse osmosis desalination process. We performed a molecular dynamics simulation to study the mechanical properties of nanoporous two-dimensional Ti 3 C 2 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 Ti 3 C 2 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 Ti 3 C 2 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 Å 2 and 38.639 Å 2 respectively. The simulation findings are in good agreement with experimental ones for a sample without pores.