Measurement evidence
Bunching and Immobilization of Ionic Liquids in Nanoporous Metal-Organic Framework · Kanj A.B., Verma R., Liu M. et al. · Nano Letters · 2019 · 2114-2120
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
Bulk [BMIM][NTf2] MD reference · Model
Bulk ionic liquid under E = 7.5 V nm^-1, compared with confined IL in HKUST-1.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Void volume in bulk IL reference | approximately 42% | — | — | Text Approximate | SI p011 · Supporting Information 10 · Figure SI8 comparison |
MD model of [BMIM][NTf2] in HKUST-1 · Model
NPT at 1 atm and 300 K; timestep 0.25 fs; Nose-Hoover thermostat and Nose-Hoover-Andersen barostat; external electric fields 2.5, 5.0, 7.5 and 10 V nm^-1.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Absolute simulated molar conductivity at 19 IL per uc, E = 5 V nm^-1 | ~16 nS m2 mol^-1 from Figure SI12 | — | — | Figure Axis Approximate | SI p013 · Supporting Information 12 · Figure SI12 |
| Absolute simulated molar conductivity at 1 IL per uc, E = 5 V nm^-1 | ~8 x 10^3 nS m2 mol^-1 from Figure SI12 | — | — | Figure Axis Approximate | SI p013 · Supporting Information 12 · Figure SI12 |
| Simulated versus experimental conductivity discrepancy | approximately 2 orders of magnitude larger | — | — | Text Approximate | SI p013 · Supporting Information 12 |
| Additional simulated conductivity drop at 19 IL per uc, E = 5.0 V nm^-1 | below the trend line by a factor of 2.5 | — | — | Text Rounded Reported | 2116 · Results and Discussion · Figure 3b |
| Additional simulated conductivity drop at 19 IL per uc, E = 7.5 V nm^-1 | below the trend line by a factor of 2 | — | — | Text Rounded Reported | 2116 · Results and Discussion · Figure 3b |
MD model of [BMIM][NTf2] in HKUST-1 · Model
Density distributions of [BMIM] cations and [NTf2] anions at 5 and 19 IL per unit cell, averaged over 0.2 ns, E = 7.5 V nm^-1.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Bunched-ion layer motion at 10 V nm^-1 | approximately 0.5 simulation box length during 600 ps | — | — | Text Approximate | SI p007 · Supporting Information 7 |
| Density at clogged pore versus average density | approximately two times larger than the average density | — | — | Text Approximate | 2118 · Results and Discussion · Figure 4d |
| Density at clogged pore versus low-density region | approximately five times larger than that in the low-density region | — | — | Text Approximate | 2118 · Results and Discussion · Figure 4d |
| Void volume in high-density region at 19 IL per uc | 5.2% | — | — | Caption Rounded Reported | 2117 · Figure caption · Figure 4 |
| Void volume in low-density region at 19 IL per uc | ~43% | — | — | Caption Approximate | 2117 · Figure caption · Figure 4 |
| Time to highly inhomogeneous IL concentration after field switching | After about 70 ps | — | — | Text Approximate | SI p010 · Supporting Information 9 · Movie description |
MD model of [BMIM][NTf2] in HKUST-1 · Model
TTCF on trajectories for ensembles with several hundred IL pairs; conductivity averaged over stable 500 ps window, typically after 1000 ps.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| TTCF/kinetic conductivity decrease from 1 to 19 IL per uc | more than 2 orders of magnitude | — | lower bound | Text Approximate | SI p012 · Supporting Information 11 · Figure SI11 |
| Typical TTCF versus kinetic-method deviation | typically less than 50% | — | upper typical deviation | Text Approximate | SI p012 · Supporting Information 11 · Figure SI11 |
| Small-loading TTCF deviation upper case | up to a factor of 3 | — | — | Text Approximate | SI p012 · Supporting Information 11 |