Kanj A.B., Verma R., Liu M. et al. · Nano Letters · 2019 · 2114-2120
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.
For IL-filled nanoporous materials, ionic conductivity can increase counterintuitively by decreasing the number of charge carriers, because high carrier loading causes pore blocking.
Caveat: The generalisation to other nanoporous materials is proposed by the authors but only HKUST-1 SURMOF is tested here.
2118 · Conclusions · Linked to 3 structured results
Absolute simulated conductivities are about two orders of magnitude larger than experiment because simulations use an ideal defect-free, field-aligned HKUST-1 structure and omit domain/grain-boundary effects.
Caveat: This is the authors' explanation for model-experiment mismatch.
SI p013 · Supporting Information 12 · Linked to 1 structured result
Residual acetonitrile after IL loading is negligible relative to the IL loading, so conductivity is attributed to [BMIM][NTf2] in the MOF pores.
Caveat: Residual solvent estimate is indirect from IR band intensity comparisons.
SI p002 · Supporting Information 2 · Figure SI2 · Linked to 2 structured results
The HKUST-1 SURMOF remains oriented after loading, and the XRD form-factor change is consistent with IL in the pores; unloading with acetonitrile gives a diffractogram similar to pristine HKUST-1.
Caveat: XRD is an indirect loading indicator and is supported by QCM/EDX/IRRAS.
SI p001 · Supporting Information 1 · Figure SI1 · Linked to 1 structured result
The external electric field can convert an initially homogeneous confined IL distribution into strongly inhomogeneous bunched regions at clogged pores.
Caveat: Bunching evidence is from MD snapshots/videos rather than directly imaged experimental ion distributions.
2117 · Results and Discussion · Figure 4 · Linked to 5 structured results
At high IL loading, cations and anions moving in opposite directions mutually block HKUST-1 pore windows, causing ion jams, immobilisation and a large conductivity decrease.
Caveat: The simulations use stronger electric fields than the experiment; authors argue the same scaling should hold at lower fields.
2118 · Conclusions · Linked to 4 structured results
At low [BMIM][NTf2] loadings in HKUST-1 pores, ions drift along the electric field with little mutual interaction, giving an approximately constant molar conductivity plateau.
Caveat: MD simulations do not clearly reproduce the very-low-loading plateau because the fields are high and the model is ideally aligned.
2116 · Results and Discussion · Figure 3a · Linked to 1 structured result
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| [BMIM][NTf2]@HKUST-1 SURMOFBrowse family: HKUST-1 / Cu₃(BTC)₂ | [BMIM][NTf2] guest-loaded Cu3(BTC)2Cu paddle-wheel nodes · BTC framework linker with [BMIM][NTf2] ionic liquid guest | 3D · Composite[BMIM][NTf2] ionic liquid confined in regular HKUST-1 nanopores of dense SURMOF thin films. | 2115 · Results and Discussion · Figure 1 |
| HKUST-1 SURMOFBrowse family: HKUST-1 / Cu₃(BTC)₂ | Cu3(BTC)2; exact formula not printed in articleCopper acetate-derived Cu paddle-wheel nodes · BTC / benzene-1,3,5-tricarboxylate | 3D · PristineRelatively rigid face-centred cubic HKUST-1 with 3D pores; SURMOF films grown in (100) orientation on interdigitated electrode substrates. | 2115 · Results and Discussion · Figure 1 and SI1 |
| Bulk [BMIM][NTf2] ionic liquid model | [BMIM][NTf2] | unknown · Model SystemBulk ionic-liquid MD reference without MOF confinement. | 2118 · Results and Discussion · SI8 |
| Atomistic [BMIM][NTf2] in HKUST-1 modelBrowse family: HKUST-1 / Cu₃(BTC)₂ | 3 x 3 x 3 HKUST-1 supercell loaded with [BMIM][NTf2]Cu paddle-wheel nodes in HKUST-1 model · BTC framework linker; [BMIM][NTf2] cation/anion force-field model | 3D · Model SystemFully atomistic MD model using UFF4MOF for HKUST-1 and a literature IL force field. | 2119 · Methods - Molecular Dynamic Simulations |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Empty HKUST-1 SURMOF thin film on interdigitated gold electrodesresearch_0433__mat__mat_hkust1_surmoF | Thin Film · Pristine Control · Pristine Framework | Layer-by-layer SURMOF film grown by spray method on UV-ozone-treated interdigitated gold electrode substrate.Interdigitated gold electrodes on glass substrate · ~0.25 um by SEM; 170 nm used for QCM-coated sensor in SI3 | 2115 · Results and Discussion · Figure 1 |
| [BMIM][NTf2]-loaded HKUST-1 SURMOF thin filmsresearch_0433__mat__mat_bmim_ntf2_hkust1 | Thin Film · Target Sample · Guest Loaded | HKUST-1 SURMOFs loaded by 20 min immersion at 298 K in [BMIM][NTf2]/acetonitrile solutions with IL ratios of 0, 5, 15, 32, 50, 65, 80, 95 and 100%, rinsed 2 s with acetonitrile, then dried in pure nitrogen flow.Interdigitated gold electrodes on glass substrate · ~0.25 um HKUST-1 SURMOF film | 2118 · Methods - SURMOF Synthesis and IL Loading |
| Bulk [BMIM][NTf2] MD referenceresearch_0433__mat__mat_md_bulk_bmim_ntf2 | Model · Model System · Model | Bulk ionic-liquid simulation under external electric field for comparison with confined IL in HKUST-1. | SI p009 · Supporting Information 8 · Figure SI8 |
| MD model of [BMIM][NTf2] in HKUST-1research_0433__mat__mat_md_il_hkust1 | Model · Model System · Model | 3 x 3 x 3 HKUST-1 supercell loaded with varying numbers of IL molecules using PACKMOL, energy-minimised, equilibrated for 1 ns without field, then simulated for 10 ns with external fields. | 2119 · Methods - Molecular Dynamic Simulations |