molecular dynamics (MD) simulation
Co/Ni/Mn-MOF molecular dynamics model systems · Model
Single unit cell with one ion pair for 5 ns; triple expansion along c-axis with three ion pairs for 5 ns.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| BF4- anion dimension | 2.32 Angstrom | — | — | Text Exact Reported | 7 · 3.2 · Fig. 3g-i |
| longest ionic dimension of EMIM+ | 7.58 Angstrom | — | — | Text Exact Reported | 7 · 3.2 · Fig. 3g-i |
| Co-MOF 1D hexagonal macrocycle internal diameter | 12.17 Angstrom | — | — | Text Rounded Reported | 7 · 3.2 · Fig. 3g / Fig. S7 |
| Mn-MOF 1D hexagonal macrocycle internal diameterMarked as a best value within this paper | 10.77 Angstrom | — | — | Text Rounded Reported | 7 · 3.2 · Fig. 3i / Fig. S7 |
| Ni-MOF 1D hexagonal macrocycle internal diameter | 13.39 Angstrom | — | — | Text Rounded Reported | 7 · 3.2 · Fig. 3h / Fig. S7 |
| Co-MOF single-unit MD ion transport rate | 1.1236e-4 cm^2 s^-1 | — | — | Text Exact Reported | Fig. S14 prose · Fig. S14 / Table S2 |
| Mn-MOF single-unit MD ion transport rateMarked as a best value within this paper | 1.2393e-4 cm^2 s^-1 | — | — | Text Exact Reported | Fig. S14 prose · Fig. S14 / Table S2 |
| Ni-MOF single-unit MD ion transport rate | 1.0235e-4 cm^2 s^-1 | — | — | Text Exact Reported | Fig. S14 prose · Fig. S14 / Table S2 |
| Co-MOF triple-expanded nanorod MD ion transport rate | 1.1542e-4 cm^2 s^-1 | — | — | Text Exact Reported | 8 · 3.3 · Fig. 4f |
| Mn-MOF triple-expanded nanorod MD ion transport rateMarked as a best value within this paper | 1.3256e-4 cm^2 s^-1 | — | — | Text Exact Reported | 8 · 3.3 · Fig. 4f |
| Ni-MOF triple-expanded nanorod MD ion transport rate | 1.0123e-4 cm^2 s^-1 | — | — | Text Exact Reported | 8 · 3.3 · Fig. 4f |