Mechanism of K+/Tl+ separation by crown-ether-functionalized graphene membranes: A molecular dynamics study

Key Points

• K+/Tl+ separation mechanisms were effectively modeled through molecular dynamics simulations.
• The study highlights a significant affinity difference, enabling separation of potassium ions from thallium ions.
• Analysis of the mechanisms was conducted using crown-ether-functionalized graphene membranes as a novel approach.
• This insight may suggest improvements in material design for efficient water purification systems.],