Insight into the structures and properties of polyamide lithium extraction nanofiltration membranes via molecular dynamics simulation
Key Points
The study aims to understand the structures and properties of a polyamide membrane for lithium extraction.
Conducted molecular dynamics simulations to analyze membrane performance.
Utilized quantum chemical calculations to assess membrane properties.
Examined the permeability and selectivity for Mg2+/Li+ ion separation.
Identified a high-permeance and high-selective membrane for Mg2+/Li+ separation.
Demonstrated the effectiveness of molecular dynamics in optimizing membrane design.
Abstract
A high-permeance and high-selective Mg 2+ /Li + separation membrane, named QSPIP–TMC, was studied via molecular dynamics simulations and quantum chemical calculations.