Make-a-ZIF
A tool to design ZIFs for gas separations (Model v1.0.1 local)
How-to Make-a-ZIF
- Choose the ZIF's , & .
- Select one of the .
- Click on to get a fast prediction of the diffusivity!
Replacing the building units in ZIFs (, & ), seems to have small impact on the structure. But don’t be fooled! The impact on diffusivities of various can be great. Keep in mind that the larger the gas is, the larger the modification impact will be on its diffusivity. See some examples below to develop an intuition before you start playing with/using Make-a-ZIF.
The original ZIF-8
| Metal | Organic linkers | Functional groups | |||||
|---|---|---|---|---|---|---|---|
| Name | Zn | mLm | mLm | mLm | –CH3 | –CH3 | –CH3 |
| Mass u | 65.38 | 81 | 81 | 81 | 15 | 15 | 15 |
| Length Å | — | 4.438 | 4.438 | 4.438 | 3.78 | 3.78 | 3.78 |
Impact on diffusivities
| Gas | Diffusivity (10−10 m2/s) | |
|---|---|---|
| CO2 | 5 | |
| CH4 | 0.57 |
1 The default ZIF model as defined by the Make-a-ZIF app.
ZIF-8 with a different metal
Zinc has an ionic radius of 74 pm while Copper has an ionic radius of 71 pm. Swapping Zinc for Copper does not affect the aperture significantly (it is reduced from 3.46 Å to 3.2 Å), but the impact on diffusivities is big, especially for Methane that underwent a decrease of almost 100%.
| Metal | Organic linkers | Functional groups | |||||
|---|---|---|---|---|---|---|---|
| Name | Cu | mLm | mLm | mLm | –CH3 | –CH3 | –CH3 |
| Mass u | 63.456 | 81 | 81 | 81 | 15 | 15 | 15 |
| Length Å | — | 4.438 | 4.438 | 4.438 | 3.78 | 3.78 | 3.78 |
Impact on diffusivities
| Gas | Diffusivity (10−10 m2/s) | |
|---|---|---|
| CO2 | 5 | |
| CH4 | 0.57 |
ZIF-8 with a different organic linker
Let’s see what happens, if instead of the metal, one out of the three organic linkers is replaced with bLm: The aperture is reduced from 3.4 Å to 2.32 Å, and the diffusivities of Carbon Dioxide and Methane drop 2 and 6 orders of magnitude respectively!
| Metal | Organic linkers | Functional groups | |||||
|---|---|---|---|---|---|---|---|
| Name | Zn | mLm | mLm | bLm | –CH3 | –CH3 | –CH3 |
| Mass u | 65.38 | 81 | 81 | 117 | 15 | 15 | 15 |
| Length Å | — | 4.438 | 4.438 | 5.7 | 3.78 | 3.78 | 3.78 |
Impact on diffusivities
| Gas | Diffusivity (10−10 m2/s) | |
|---|---|---|
| CO2 | 5 | |
| CH4 | 0.57 |
This panel will allow you to review the diffusivity and the properties of all the ZIFs you have designed and either download or restore them.
Select metal, linkers & groups
Click on the columns to replace the metal, organic linkers & functional groups in the ZIF.
# | |||||||
|---|---|---|---|---|---|---|---|
| Name | Zn | mLm | mLm | mLm | –CH3 | –CH3 | –CH3 |
| Mass u | 65.38 | 81 | 81 | 81 | 15 | 15 | 15 |
| Length Å | — | 4.438 | 4.438 | 4.438 | 3.78 | 3.78 | 3.78 |
Add a gas element
Click on the Gas column to select a fume.
# | |
|---|---|
| Name | — |
| Mass g/mol | — |
| Kinetic diameter Å | — |