cMOF Evidence Base
Computational Modelling — Super Proton Conductivity Through Control of Hydrogen-Bonding Networks in Flexible Metal–Organic Frameworks

Measurement evidence

Computational Modelling

Super Proton Conductivity Through Control of Hydrogen-Bonding Networks in Flexible Metal–Organic Frameworks · Kwon N.H., Han S., Kim J. et al. · Small · 2023 · 2301122

3 measurement groups · 41 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

GCMC adsorption simulation in RASPA

Im@MIL-88B-LB · Powder

Fixed-framework GCMC imidazole adsorption at 150 deg C and 1 bar; UFF/EQeq/TraPPE, Lorentz-Berthelot mixing.

Temperature
423.15
Atmosphere
1 bar imidazole
Context
model systems
Measurement source
S30-S31 · Computational Methods · Table S7
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
GCMC imidazole uptake in Im@MIL-88B-LB9.805 (text rounded to 9.81)——SI Table
Exact Reported		S31 · Computational Methods · Table S7
GCMC imidazole uptake in Im@MIL-88B-SB3.52——SI Table
Exact Reported		S31 · Computational Methods · Table S7
Im@MIL-88B-LB average imidazole-framework energy-25.4488——SI Table
Exact Reported		S31 · Computational Methods · Table S7
Im@MIL-88B-SB average imidazole-framework energy-44.1888——SI Table
Exact Reported		S31 · Computational Methods · Table S7
Bulk imidazole average imidazole-imidazole energy-59.1359——SI Table
Exact Reported		S31 · Computational Methods · Table S7
Im@MIL-88B-LB average imidazole-imidazole energy-37.9092——SI Table
Exact Reported		S31 · Computational Methods · Table S7
Im@MIL-88B-SB average imidazole-imidazole energy-23.8962——SI Table
Exact Reported		S31 · Computational Methods · Table S7

NVT molecular dynamics/RDF in LAMMPS

Molecular dynamics

Im@MIL-88B-LB · Powder

NVT at 25 deg C for 1 ns with Nose-Hoover thermostat; 200 snapshots every 5 ps; RDF analysed in VMD.

Temperature
298.15
Context
hydrogen-bonding network model
Measurement source
S30-S36 · Computational Methods · Figures S22-S24; Tables S8-S10
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Im@MIL-88B-LB hydrogen-bond coordination number for Himidazole1.29——SI Table
Exact Reported		S36 · Results and Discussion · Table S10
Im@MIL-88B-SB hydrogen-bond coordination number for Himidazole0.57——SI Table
Exact Reported		S36 · Results and Discussion · Table S10
Im@MIL-88B-LB hydrogen-bond coordination number for Hwater1.12——SI Table
Exact Reported		S36 · Results and Discussion · Table S10
Im@MIL-88B-SB hydrogen-bond coordination number for Hwater0.78——SI Table
Exact Reported		S36 · Results and Discussion · Table S10
Im@MIL-88B-LB hydrogen-bond coordination number for Nimidazole1.29——SI Table
Exact Reported		S36 · Results and Discussion · Table S10
Im@MIL-88B-SB hydrogen-bond coordination number for Nimidazole0.54——SI Table
Exact Reported		S36 · Results and Discussion · Table S10
Im@MIL-88B-LB hydrogen-bond coordination number for Owater1.12——SI Table
Exact Reported		S36 · Results and Discussion · Table S10
Im@MIL-88B-SB hydrogen-bond coordination number for Owater0.79——SI Table
Exact Reported		S36 · Results and Discussion · Table S10
RDF/coordination qualitative hydrogen-bonding outcomeIm@MIL-88B-SB has isolated/separated water and imidazole networks; Im@MIL-88B-LB has continuous mixed networks——Qualitative
Qualitative		S35-S40 · Computational Methods · Figure S24; Tables S9-S10; Figure S27
Im@MIL-88B-LB RDF Himidazole-Nimidazole coordination number0.53——SI Table
Exact Reported		S36 · Results and Discussion · Table S9
Im@MIL-88B-SB RDF Himidazole-Nimidazole coordination number0.26——SI Table
Exact Reported		S36 · Results and Discussion · Table S9
Im@MIL-88B-LB RDF Himidazole-Nimidazole distance2.05——SI Table
Exact Reported		S36 · Results and Discussion · Table S9
Im@MIL-88B-SB RDF Himidazole-Nimidazole distance2.05——SI Table
Exact Reported		S36 · Results and Discussion · Table S9
Im@MIL-88B-LB RDF Himidazole-Owater coordination number0.76——SI Table
Exact Reported		S36 · Results and Discussion · Table S9
Im@MIL-88B-SB RDF Himidazole-Owater coordination number0.29——SI Table
Exact Reported		S36 · Results and Discussion · Table S9
Im@MIL-88B-LB RDF Himidazole-Owater distance1.95——SI Table
Exact Reported		S36 · Results and Discussion · Table S9
Im@MIL-88B-SB RDF Himidazole-Owater distance1.95——SI Table
Exact Reported		S36 · Results and Discussion · Table S9
Im@MIL-88B-LB RDF Hwater-Nimidazole coordination number0.76——SI Table
Exact Reported		S36 · Results and Discussion · Table S9
Im@MIL-88B-SB RDF Hwater-Nimidazole coordination number0.28——SI Table
Exact Reported		S36 · Results and Discussion · Table S9
Im@MIL-88B-LB RDF Hwater-Nimidazole distance1.85——SI Table
Exact Reported		S36 · Results and Discussion · Table S9
Im@MIL-88B-SB RDF Hwater-Nimidazole distance1.85——SI Table
Exact Reported		S36 · Results and Discussion · Table S9
Im@MIL-88B-LB RDF Hwater-Owater coordination number0.36——SI Table
Exact Reported		S36 · Results and Discussion · Table S9
Im@MIL-88B-SB RDF Hwater-Owater coordination number0.5——SI Table
Exact Reported		S36 · Results and Discussion · Table S9
Im@MIL-88B-LB RDF Hwater-Owater distance1.85——SI Table
Exact Reported		S36 · Results and Discussion · Table S9
Im@MIL-88B-SB RDF Hwater-Owater distance1.85——SI Table
Exact Reported		S36 · Results and Discussion · Table S9

NVT water-imidazole adsorption simulation

Im@MIL-88B-LB · Powder

Fixed-framework NVT simulation at 25 deg C after GCMC imidazole loading; water count set to match experimental adsorption.

Temperature
298.15
Context
model systems for MIL-88B, Im@MIL-88B-SB and Im@MIL-88B-LB
Measurement source
S30-S32 · Computational Methods; Results and Discussion · Table S8
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Im@MIL-88B-LB average adsorbate-adsorbate energy-32.4308——SI Table
Exact Reported		S32 · Results and Discussion · Table S8
Im@MIL-88B-LB simulated imidazole per Fe cluster9.805——SI Table
Exact Reported		S32 · Results and Discussion · Table S8
Im@MIL-88B-LB simulated water per Fe cluster7.3125——SI Table
Exact Reported		S32 · Results and Discussion · Table S8
Im@MIL-88B-SB average adsorbate-adsorbate energy-24.584——SI Table
Exact Reported		S32 · Results and Discussion · Table S8
Im@MIL-88B-SB simulated imidazole per Fe cluster3.52——SI Table
Exact Reported		S32 · Results and Discussion · Table S8
Im@MIL-88B-SB simulated water per Fe cluster7.3056——SI Table
Exact Reported		S32 · Results and Discussion · Table S8
MIL-88B average adsorbate-adsorbate energy-26.0594——SI Table
Exact Reported		S32 · Results and Discussion · Table S8
MIL-88B simulated imidazole per Fe cluster0——SI Table
Exact Reported		S32 · Results and Discussion · Table S8
MIL-88B simulated water per Fe cluster7.0833——SI Table
Exact Reported		S32 · Results and Discussion · Table S8