Measurement evidence
The diffusion mechanism of water in conductive metal-organic frameworks · Cao Z., Barati Farimani A. · Physical Chemistry Chemical Physics · 2022 · 24852-24859
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
bulk SPC/E water model · Model
Bulk SPC/E water reference used to compare MOF tube Dz values.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| bulk water diffusion coefficient Dxyz | 2.59 x 10^-5 cm2 s^-1 | — | — | Text Exact Reported | 3 · Results and discussion |
Ag-M-HAB model · Model
NPT equilibration of M-HAB water-box simulations; water density inside M-HAB tube monitored over first 0.3 ns.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| M-HAB tube water density after rapid dehydration | drops to 0 g cm^-1 within 0.3 ns | — | — | Text Exact Reported | 5 · Results and discussion · Fig. 5 |
| upper bound for M-HAB dehydration time | within 0.3 ns | — | — | Text Rounded Reported | 5 · Results and discussion · Fig. 5 |
Cr-M-HAB model · Model
NPT equilibration of M-HAB water-box simulations; water density inside M-HAB tube monitored over first 0.3 ns.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| M-HAB tube water density after rapid dehydration | drops to 0 g cm^-1 within 0.3 ns | — | — | Text Exact Reported | 5 · Results and discussion · Fig. 5 |
| upper bound for M-HAB dehydration time | within 0.3 ns | — | — | Text Rounded Reported | 5 · Results and discussion · Fig. 5 |
Cu-M-HAB model · Model
NPT equilibration of M-HAB water-box simulations; water density inside M-HAB tube monitored over first 0.3 ns.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| M-HAB tube water density after rapid dehydration | drops to 0 g cm^-1 within 0.3 ns | — | — | Text Exact Reported | 5 · Results and discussion · Fig. 5 |
| upper bound for M-HAB dehydration time | within 0.3 ns | — | — | Text Rounded Reported | 5 · Results and discussion · Fig. 5 |
Fe-M-HAB model · Model
NPT equilibration of M-HAB water-box simulations; water density inside M-HAB tube monitored over first 0.3 ns.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| M-HAB tube water density after rapid dehydration | drops to 0 g cm^-1 within 0.3 ns | — | — | Text Exact Reported | 5 · Results and discussion · Fig. 5 |
| upper bound for M-HAB dehydration time | within 0.3 ns | — | — | Text Rounded Reported | 5 · Results and discussion · Fig. 5 |
Ni-M-HAB model · Model
NPT equilibration of M-HAB water-box simulations; water density inside M-HAB tube monitored over first 0.3 ns.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| M-HAB tube water density after rapid dehydration | drops to 0 g cm^-1 within 0.3 ns | — | — | Text Exact Reported | 5 · Results and discussion · Fig. 5 |
| upper bound for M-HAB dehydration time | within 0.3 ns | — | — | Text Rounded Reported | 5 · Results and discussion · Fig. 5 |
Pd-M-HAB model · Model
NPT equilibration of M-HAB water-box simulations; water density inside M-HAB tube monitored over first 0.3 ns.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| M-HAB tube water density after rapid dehydration | drops to 0 g cm^-1 within 0.3 ns | — | — | Text Exact Reported | 5 · Results and discussion · Fig. 5 |
| upper bound for M-HAB dehydration time | within 0.3 ns | — | — | Text Rounded Reported | 5 · Results and discussion · Fig. 5 |
M3(HITP)2 AA family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model
Averages across six metal centres compared between stackings/MOF families and bulk SPC/E water.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| M3(HITP)2 AA average Dz relative to bulk water | 8% higher | — | — | Text Exact Reported | 3 · Results and discussion · Fig. 3 |
| M3(HITP)2 AB average Dz relative to bulk water | 15% lower | — | — | Text Exact Reported | 3 · Results and discussion · Fig. 3 |
| M3(HITP)2 AA vs M3(HITP)2 AB average Dz difference | 21.5% higher | — | — | Text Exact Reported | 3 · Results and discussion · Fig. 3 |
| M3(HITP)2 AA vs M3(HITN)2 average Dz difference | 3.5% higher | — | — | Text Exact Reported | 3 · Results and discussion · Fig. 3 |
| Fe3(HITP)2 average Dz enhancement over other M3(HITP)2 metals | 12.5% higher | — | — | Text Exact Reported | 3 · Results and discussion · Fig. 3 |
| M3(HITN)2 average Dz relative to bulk water | 4% higher | — | — | Text Exact Reported | 3 · Results and discussion · Fig. 3 |
Ag-M3(HITN)2 model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.67 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3c |
Cr-M3(HITN)2 model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.66 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3c |
Cu-M3(HITN)2 model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.87 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3c |
Fe-M3(HITN)2 model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.75 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3c |
Ni-M3(HITN)2 model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.58 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3c |
Pd-M3(HITN)2 model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.62 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3c |
Ag-M3(HITP)2 AA model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.84 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3a |
Cr-M3(HITP)2 AA model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.78 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3a |
Cu-M3(HITP)2 AA model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.81 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3a |
Fe-M3(HITP)2 AA model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient DzMarked as a best value within this paper | 3.08 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3a |
Ni-M3(HITP)2 AA model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.69 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3a |
Pd-M3(HITP)2 AA model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.57 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3a |
Ag-M3(HITP)2 AB model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.2 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3b |
Cr-M3(HITP)2 AB model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.19 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3b |
Cu-M3(HITP)2 AB model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.11 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3b |
Fe-M3(HITP)2 AB model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.42 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3b |
Ni-M3(HITP)2 AB model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.07 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3b |
Pd-M3(HITP)2 AB model · Model
Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| axial water diffusion coefficient Dz | 2.2 x 10^-5 cm2 s^-1 | — | one standard deviation shown as error bar in Fig. 3; numeric SD not reported | Text Exact Reported | 3 · Results and discussion · Fig. 3b |
Ni-M3(HITP)2 AA model · Model
Ni-centred M3(HITP)2 AA, M3(HITP)2 AB and M3(HITN)2 tubes; O-O distance < 3.5 Angstrom and O...O-H angle < 30 degrees.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| water hydrogen bonds in tube centre | approximately 3.7 | — | — | Text Approximate | 4 · Results and discussion · Fig. 3d |
| water hydrogen bonds near AA/HITN inner surface | 2.6 | — | — | Text Approximate | 4 · Results and discussion · Fig. 3d |
| water hydrogen bonds near AB inner surface | 2.5 | — | — | Text Approximate | 4 · Results and discussion · Fig. 3d |
M3(HITP)2 AA family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model
20-layer MOF tube solvated in water box, NPT 0.5 ns, NVT 10 ns for filling; infinite tube NVT 30 ns with trajectories every 5 ps; 1000 steepest-descent minimisation iterations.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| infinite-tube production simulation time | 30 ns | — | — | Text Exact Reported | 2 · Methods |
| LJ/Coulomb cut-off distance | 10 Angstrom | — | — | Text Exact Reported | 2 · Methods |
| NPT equilibration time | 0.5 ns | — | — | Text Exact Reported | 2 · Methods |
| NVT filling simulation time | 10 ns | — | — | Text Exact Reported | 2 · Methods |
| simulation pressure | 1 atmosphere | — | — | Text Exact Reported | 2 · Methods |
| simulation temperature | 300 K | — | — | Text Exact Reported | 2 · Methods |
| trajectory recording interval | 5 ps | — | — | Text Exact Reported | 2 · Methods |
M3(HITP)2 AA family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model
M3(HITP)2 AA models with Ag, Cr, Cu, Fe, Ni and Pd metal centres.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| effect of metal type on water structure | no noticeable impact on radial water structure | — | — | Qualitative Qualitative | S5 · Effect of metal type on water structure · Fig. S3 |
Ni-M-HAB model · Model
Two water molecules initially at the left end of the Ni-HAB tube move out of the right end; compared with average z-force on water molecules outside the tube.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| average z-direction force on water outside Ni-HAB tube | -0.003 N | — | — | Text Exact Reported | 5 · Results and discussion · Fig. S5 |
| first tracked water molecule z-direction force | 0.120 N | — | — | Text Exact Reported | 5 · Results and discussion · Fig. S5 |
| second tracked water molecule z-direction force | 0.159 N | — | — | Text Exact Reported | 5 · Results and discussion · Fig. S5 |
M3(HITP)2 AA family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model
48 M3(HITP)2 AA simulations inspected; Ag run 4 and Cu run 7 examples show early ballistic-type intervals.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Ag3(HITP)2 AA run 4 ballistic-type interval | 4-9 ns | — | — | Text Range | S4 · Rare case of non-Fickian diffusion in M3(HITP)2 AA · Fig. S2 |
| Cu3(HITP)2 AA run 7 ballistic-type interval | 4-8 ns | — | — | Text Range | S4 · Rare case of non-Fickian diffusion in M3(HITP)2 AA · Fig. S2 |
| frequency of rare non-Fickian M3(HITP)2 AA runs | roughly 2-4 runs out of 48 | — | — | Text Range | S4 · Rare case of non-Fickian diffusion in M3(HITP)2 AA · Fig. S2 |
M-HAB family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model
Rendered SI3 page shows a MOF tube in water and a PMF plot versus distance in z-direction to tube centre, but the text layer is empty and no caption identifies the exact material/system.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PMF range in image-only SI3 plot | approximately -19 to +19 kJ mol^-1 | — | — | Visual Estimate Uncertain | 1 · image-only SI · uncaptioned PMF plot |
M3(HITN)2 family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model
Water box dimensions used in first simulation stage; Nave calculated from water-box simulation.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| average number of water molecules in MOF tube | 1123 | — | — | SI Table Exact Reported | S2 · Details of MD simulations · Table S1 |
| water box dimension | 63.32 x 67.91 x 96.04 Angstrom^3 | — | — | SI Table Exact Reported | S2 · Details of MD simulations · Table S1 |
M3(HITP)2 AA family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model
Water box dimensions used in first simulation stage; Nave calculated from water-box simulation.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| average number of water molecules in MOF tube | 435 | — | — | SI Table Exact Reported | S2 · Details of MD simulations · Table S1 |
| water box dimension | 54.91 x 57.70 x 93.29 Angstrom^3 | — | — | SI Table Exact Reported | S2 · Details of MD simulations · Table S1 |
M3(HITP)2 AB family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model
Water box dimensions used in first simulation stage; Nave calculated from water-box simulation.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| average number of water molecules in MOF tube | 407 | — | — | SI Table Exact Reported | S2 · Details of MD simulations · Table S1 |
| water box dimension | 55.82 x 59.25 x 92.69 Angstrom^3 | — | — | SI Table Exact Reported | S2 · Details of MD simulations · Table S1 |
M-HAB family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model
Water box dimensions used in first simulation stage; Nave calculated from water-box simulation.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| average number of water molecules in MOF tube | N/A | — | — | SI Table Exact Reported | S2 · Details of MD simulations · Table S1 |
| water box dimension | 46.24 x 47.921 x 94.61 Angstrom^3 | — | — | SI Table Exact Reported | S2 · Details of MD simulations · Table S1 |
Ni-M3(HITP)2 AB model · Model
Ni-centred M3(HITP)2 AA, M3(HITP)2 AB and M3(HITN)2 models; in-layer and between-layer water density distributions.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Ni3(HITN)2 centre water-density character | bulk-like water density at centre region | — | — | Qualitative Qualitative | 4-5 · Results and discussion · Fig. 4b |
| Ni3(HITP)2 AA radial water-density profile | triple peaks from centre to inner surface | — | — | Qualitative Qualitative | 4-5 · Results and discussion · Fig. 4b |
| Ni3(HITP)2 AB radial water-density profile | highest peak reduced and moved away from inner surface; centre not packed | — | — | Qualitative Qualitative | 4-5 · Results and discussion · Fig. 4b |