Science Advances

Supplementary Materials

This PDF file includes:

  • Section S1. Simulation methods
  • Section S2. Equilibrium free energy and many-body effects
  • Section S3. Ion transport mechanism: Knock-on versus drift-diffusion
  • Section S4. Ion transport through multiple barriers
  • Fig. S1. Models used for charge calculations.
  • Fig. S2. Free-energy profile when only one K+ and one Cl are present in the solution.
  • Fig. S3. Free-energy dependence on strain for qO = −0.24e near the pore.
  • Fig. S4. Dehydration effects and the dielectric constant in confined geometries.
  • Fig. S5. Residence time for a K+ translocating through the crown ether pore in 1 M KCl solution with various values of qO, strain, and applied voltage.
  • Fig. S6. Delay time between one K+ leaving the pore and another K+ replacing it for various values of qO, strain, and applied voltage.
  • Table S1. Geometric parameters and Bader charges from plane-wave DFT.
  • Table S2. Oxygen point charges within an 18-crown-6 graphene pore using electrostatic potential fitting (CHELPG and RESP) and Bader analysis.
  • Table S3. Force-field parameters to calculate the total bonded energy.
  • Table S4. Pore strain, supercell edge lengths (ℓx, ℓy), nominal pore radii (rn), and geometric pore radii (rp) as a function of supercell strain.
  • References (4767)

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