Cao Z., Barati Farimani A. · Physical Chemistry Chemical Physics · 2022 · 24852-24859
Open a family to keep every result attached to its sample, method and conditions.
Paraphrased for this database from the authors’ stated interpretations — never quoted verbatim — and kept separate from reported measurements.
M-HAB tubes dehydrate rapidly during equilibration, preventing equilibrium water-diffusion analysis for M-HAB.
Caveat: The paper reports dehydration for all six metal centres but force details only for Ni-HAB tracked water molecules.
5 · Results and discussion · Fig. 5 · Linked to 3 structured results
M3(HITP)2 AA has the fastest water diffusion among the c-MOFs studied, with average Dz 21.5% higher than M3(HITP)2 AB and 8% higher than bulk SPC/E water.
Caveat: Based on MD simulations and six-metal averages; experimental diffusion was not measured.
6 · Conclusions · Linked to 2 structured results
The AB-stacked M3(HITP)2 tube has reduced water diffusion because higher near-surface hydrogen bonding and zigzag geometry trap water in corner regions and hinder motion.
Caveat: Mechanistic interpretation is from simulation snapshots, density profiles and hydrogen-bond counts.
4 · Results and discussion · Fig. 4 · Linked to 3 structured results
Fe-centred M3(HITP)2 has higher water Dz than other metal-centred M3(HITP)2 models on average.
Caveat: Reported as an averaged MD trend; mechanism is not deeply resolved beyond metal-centre comparison.
3 · Results and discussion · Fig. 3 · Linked to 3 structured results
Changing the metal centre among Ag, Cr, Cu, Fe, Ni and Pd does not noticeably alter the water structure in M3(HITP)2 AA tubes.
Caveat: Based on radial density profiles in the SI; this is a qualitative comparison.
S5 · Effect of metal type on water structure · Fig. S3 · Linked to 1 structured result
Water follows Fickian-type diffusion in M3(HITP)2 and M3(HITN)2 conductive MOF tubes regardless of stacking and metal centre, except for rare early non-Fickian intervals in some M3(HITP)2 AA runs.
Caveat: Rare M3(HITP)2 AA cases show early ballistic-type intervals but are considered Fickian over the full 30 ns simulation.
3 · Results and discussion · Fig. 2 · Linked to 1 structured result
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| M3(HITN)2 conductive MOF family | M3(HITN)2; M = Ag, Cr, Cu, Fe, Ni, or PdAg, Cr, Cu, Fe, Ni, or Pd metal centres · 2,3,8,9,14,15-hexaimino-trinaphthalene (HITN) | 2D · Model SystemEclipsed AA-stacked theoretical 2D conductive MOF tube model; pore radius 12 Angstrom and layer gap 3.48 Angstrom. | 1 · Methods |
| M3(HITP)2 AA conductive MOF family | M3(HITP)2; M = Ag, Cr, Cu, Fe, Ni, or PdAg, Cr, Cu, Fe, Ni, or Pd metal centres · 2,3,6,7,10,11-hexaiminotriphenylene (HITP) | 2D · Model SystemEclipsed AA-stacked 2D conductive MOF tube model; pore radius 7.8 Angstrom and layer gap 3.3 Angstrom. | 3 · Methods |
| M3(HITP)2 AB conductive MOF family | M3(HITP)2; M = Ag, Cr, Cu, Fe, Ni, or PdAg, Cr, Cu, Fe, Ni, or Pd metal centres · 2,3,6,7,10,11-hexaiminotriphenylene (HITP) | 2D · Model SystemSlipped-parallel AB-stacked 2D conductive MOF tube model; pore radius reported for M3(HITP)2 as 7.8 Angstrom and layer gap 3.3 Angstrom. | 3 · Methods |
| M-HAB conductive MOF family | M-HAB; M = Ag, Cr, Cu, Fe, Ni, or PdAg, Cr, Cu, Fe, Ni, or Pd metal centres · hexaaminobenzene (HAB) | 2D · Model SystemEclipsed AA-stacked 2D conductive MOF tube model; pore radius 4 Angstrom and layer gap 3.19 Angstrom. | 3 · Methods |
| bulk SPC/E water reference | H2O (SPC/E model)not applicable · not applicable | unknown · Model SystemBulk-water molecular dynamics reference used for diffusion comparison. | 3 · Results and discussion |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Ag-M3(HITN)2 modelresearch_0641__mat__mat_m3_hitn2 | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Cr-M3(HITN)2 modelresearch_0641__mat__mat_m3_hitn2 | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Cu-M3(HITN)2 modelresearch_0641__mat__mat_m3_hitn2 | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| M3(HITN)2 family model (M = Ag, Cr, Cu, Fe, Ni, Pd)research_0641__mat__mat_m3_hitn2 | Model · Model System · Model | molecular dynamics model | 2-3 · Methods · Fig. 1 |
| Fe-M3(HITN)2 modelresearch_0641__mat__mat_m3_hitn2 | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Ni-M3(HITN)2 modelresearch_0641__mat__mat_m3_hitn2 | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Pd-M3(HITN)2 modelresearch_0641__mat__mat_m3_hitn2 | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Ag-M3(HITP)2 AA modelresearch_0641__mat__mat_m3_hitp2_aa | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Cr-M3(HITP)2 AA modelresearch_0641__mat__mat_m3_hitp2_aa | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Cu-M3(HITP)2 AA modelresearch_0641__mat__mat_m3_hitp2_aa | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| M3(HITP)2 AA family model (M = Ag, Cr, Cu, Fe, Ni, Pd)research_0641__mat__mat_m3_hitp2_aa | Model · Model System · Model | molecular dynamics model | 2-3 · Methods · Fig. 1 |
| Fe-M3(HITP)2 AA modelresearch_0641__mat__mat_m3_hitp2_aa | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Ni-M3(HITP)2 AA modelresearch_0641__mat__mat_m3_hitp2_aa | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Pd-M3(HITP)2 AA modelresearch_0641__mat__mat_m3_hitp2_aa | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Ag-M3(HITP)2 AB modelresearch_0641__mat__mat_m3_hitp2_ab | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Cr-M3(HITP)2 AB modelresearch_0641__mat__mat_m3_hitp2_ab | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Cu-M3(HITP)2 AB modelresearch_0641__mat__mat_m3_hitp2_ab | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| M3(HITP)2 AB family model (M = Ag, Cr, Cu, Fe, Ni, Pd)research_0641__mat__mat_m3_hitp2_ab | Model · Model System · Model | molecular dynamics model | 2-3 · Methods · Fig. 1 |
| Fe-M3(HITP)2 AB modelresearch_0641__mat__mat_m3_hitp2_ab | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Ni-M3(HITP)2 AB modelresearch_0641__mat__mat_m3_hitp2_ab | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Pd-M3(HITP)2 AB modelresearch_0641__mat__mat_m3_hitp2_ab | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Ag-M-HAB modelresearch_0641__mat__mat_m_hab | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Cr-M-HAB modelresearch_0641__mat__mat_m_hab | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Cu-M-HAB modelresearch_0641__mat__mat_m_hab | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| M-HAB family model (M = Ag, Cr, Cu, Fe, Ni, Pd)research_0641__mat__mat_m_hab | Model · Model System · Model | molecular dynamics model | 2-3 · Methods · Fig. 1 |
| Fe-M-HAB modelresearch_0641__mat__mat_m_hab | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Ni-M-HAB modelresearch_0641__mat__mat_m_hab | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| Pd-M-HAB modelresearch_0641__mat__mat_m_hab | Model · Model System · Model | molecular dynamics model | 3 · Methods · Fig. 1 |
| bulk SPC/E water modelresearch_0641__mat__mat_spce_bulk_water | Model · Model System · Model | molecular dynamics model | 2 · Methods · Fig. 1 |