Molecular dynamics simulation in Forcite module after GCMC loading and universal-forcefield geometry optimisation.
MDS model of guest diffusion in channel A of 1 · Model
NVT ensemble with Nose thermostat, random initial velocities, 1.0 fs time step, 2.0 ps relaxation time, 4 ns total simulation; first 2 ns equilibration and following 2 ns statistical analysis; Ewald electrostatics and van der Waals, buffer widths 0.5 A.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| MDS time step | 1.0 fs | — | — | Text Exact Reported | p005 / SI p.4 · Simulation of the diffusion behaviors |
| MDS total simulation time | 4 ns | — | — | Text Exact Reported | p005 / SI p.4 · Simulation of the diffusion behaviors |
| EtOH diffusion coefficient after removing pendent DMF | 3.5 x 10-9 m2 s-1 | — | — | Text Exact Reported | p004 / article p.8412 · Main text · Figure S15b |
| EtOH and MeCN diffusion coefficients in channel A with pendent DMF upper bound | < 2.0 x 10-11 m2 s-1 | — | < | Text Approximate | p004 / article p.8412 · Main text · Figure S15a |
| I2 diffusion coefficient in channel A after removing pendent DMF | 1.1 x 10-10 m2 s-1 | — | — | Text Exact Reported | p004 / article p.8412 · Main text · Figure S15b |
| I2 diffusion coefficient in channel A with pendent DMFMarked as a best value within this paper | 7.1 x 10-11 m2 s-1 | — | — | Text Exact Reported | p004 / article p.8412 · Main text · Figure S15a |
| MeCN diffusion coefficient after removing pendent DMF | 3.8 x 10-9 m2 s-1 | — | — | Text Exact Reported | p004 / article p.8412 · Main text · Figure S15b |