Study on efficient seawater desalination of Ti3C2 MXene nanochannels

In the context of materials, novel two-dimensional nanomaterials with exceptional chemical and thermal stability and smooth capillary pore structures facilitate efficient water transport and are widely utilized in interfacial evaporation. This study employs molecular dynamics simulations to evaluate the seawater desalination performance of MXene Ti₃C₂ and MoS₂, offering key insights into the mechanisms of water evaporation and ion exclusion in nanochannels and providing a theoretical foundation for their efficient seawater desalination applications.

Molecular dynamics simulations using LAMMPS systematically examined seawater evaporation through layered Ti₃C₂ membranes, focusing on the effects of slit width on water flux and salt rejection. Surface properties and functional groups (-O, -OH, -F) were analyzed using OVITO and VMD to assess their impact on desalination efficiency. Key parameters such as water molecule distribution, energy barriers, and hydrogen bond networks were studied to elucidate the underlying mechanisms driving Ti₃C₂ membrane desalination performance.