cMOF Evidence Base
Computational Modelling — Hierarchical conductive metal-organic framework films enabling efficient interfacial mass transfer

Measurement evidence

Computational Modelling

Hierarchical conductive metal-organic framework films enabling efficient interfacial mass transfer · Huang C., Shang X., Zhou X. et al. · Nature Communications · 2023 · 3850

2 measurement groups · 9 results

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

ANSYS Fluent 19.0 CFD with laminar flow, porous media and Langmuir kinetic UDFs

Zn-HHTP-H CFD porous-media model · Model

N2/NH3 gas model, 2.5 um x 2.5 um x 1.5 um domain, inlet velocity 100 um s-1, Kbulk = 2e-15 m2, room conditions.

Temperature
room conditions
Atmosphere
N2/NH3 mixture
Geometry
square channel with Zn-HHTP porous media
Context
model systems for Zn-HHTP-B, HS, H
Measurement source
S4 · Computational fluid dynamics · Supplementary Tables 3-4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Hollow volume ratio beta Zn-HHTP-Bbeta = 0——Text
Exact Reported		4 · Numerical simulations · Fig. 4c
Hollow volume ratio beta Zn-HHTP-HMarked as a best value within this paperbeta = 0.76——Text
Exact Reported		4 · Numerical simulations · Fig. 4c
Hollow volume ratio beta Zn-HHTP-HSbeta = 0.43——Text
Exact Reported		4 · Numerical simulations · Fig. 4c
Simulated Khollow/Kbulk Zn-HHTP-HMarked as a best value within this paper8.81——SI Table
Exact Reported		S64 · Supplementary Table 4 · Supplementary Table 4
Simulated Khollow/Kbulk Zn-HHTP-HS1.84——SI Table
Exact Reported		S64 · Supplementary Table 4 · Supplementary Table 4
Average surface velocity Us Zn-HHTP-B4.87 x 10-6 m/s——Text
Exact Reported		4 · Numerical simulations · Fig. 4c
Average surface velocity Us Zn-HHTP-HMarked as a best value within this paper3.94 x 10-5 m/s——Text
Exact Reported		4 · Numerical simulations · Fig. 4c
Average surface velocity Us Zn-HHTP-HS1.43 x 10-5 m/s——Text
Exact Reported		4 · Numerical simulations · Fig. 4c

DFT PBE0/6-31G(d), LANL2DZ for Zn; Gaussian 16

Density functional theory

Zn-HHTP-H CFD porous-media model · Model

Gibbs free energy change for conversion of ZIF-8 to Zn-HHTP.

Geometry
molecular model
Context
computational conversion model
Measurement source
S4 · Computational details for the free energy · Supplementary Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Gibbs free energy for ZIF-8 to Zn-HHTP conversion-256.3068828 kcal/mol——SI Table
Exact Reported		S61 · Supplementary Table 1 · Supplementary Table 1