Selective Screening

K⁺/Na⁺ separation, Li⁺/Mg²⁺ separation, gas separation, drug/salt separation, size sieving, charge sieving, coordination sieving, PMF

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Calculation Purpose

By comparing the ease with which different ions or molecules pass through the pores, the source of selective separation in materials can be explained

Case Reference

COF can actually perform these calculations? Nat. Commun. uses DFT and molecular dynamics to explain the K+/Na+ separation mechanism.

The 2025 Nobel Prize in Chemistry was awarded to MOFs, bringing greater attention to framework materials like MOFs and COFs. What theoretical calculations can be performed on MOF/COF materials?

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