多孔材料与分离传输
Porous materials and separation transport
MOF/COF/Molecular sieve
Channel Structure
Pore size distribution, pore connectivity, free volume, specific surface area, effective pore size, interlayer packing structure
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Adsorption
Adsorption energy, binding energy, adsorption configuration, adsorption site, Bader charge, differential charge density, ESP, IGM, hydrogen bonding
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Selective Screening
K⁺/Na⁺ separation, Li⁺/Mg²⁺ separation, gas separation, drug/salt separation, size sieving, charge sieving, coordination sieving, PMF
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Transport and Solvation
MSD, diffusion coefficient, migration path, z-density, PMF, RDF, coordination number, number of hydrogen bonds, hydrogen bond lifetime, pore hydration structure
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Interlayer Structure
Interlayer spacing, terminal groups, stacking method, interlayer hydration structure, effective channel size, interlayer charge distribution
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Interlayer Solvation
RDF, coordination number, hydration structure, hydrogen bond network, water molecule orientation, Li⁺–H₂O / Zn²⁺–H₂O coordination structure
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