TherMOF
Investigating thermal transport in Metal-Organic Frameworks
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Lammps force field tests
Tests are performed using Lammps files in supplementary information of Smit and co-workers and using lammps_interface Python library to generate Lammps files from cif files.
Charges
Following charges are used in Smit and co-workers.
| Atom Type | HKUST-1 (ddec) | HKUST-1 (qeq) | IRMOF-1 (ddec) | IRMOF-1 (qeq) |
|---|---|---|---|---|
| C_R | 1: mix | 3: mix | 1: mix | 4: mix |
| Cu4+2 | 2: 0.87890 | 2: 0.63081 | ||
| H_ | 3: 0.13538 | 4: 0.17744 | 2: 0.12660 | 5: 0.16514 |
| O_2 | 4: -0.53193 | 1: -0.47531 | 3: -0.53938 | 3: -0.46786 |
| O_3_f | 4: -1.03367 | 2: -0.23162 | ||
| Zn3f2 | 5: 0.95676 | 1: 0.45797 |
3 different carbon types were defined for both HKUST-1 and IRMOF-1 and 2 oxygen types were defined for IRMOF-1 as follows. Here O1 refers to O_3_f and O2 refers to O_2 atom type in UFF4MOF. For carbon atoms same atom type (C_R) have been used, however, different charges were assigned.
The charges for different carbon atoms were defined as follows:
| Atom Type | HKUST-1 (ddec) | HKUST-1 (qeq) | IRMOF-1 (ddec) | IRMOF-1 (qeq) |
|---|---|---|---|---|
| C1 | 0.61036 | 0.61648 | 0.57679 | 0.59404 |
| C2 | -0.09685 | -0.13435 | -0.10308 | -0.14130 |
| C3 | -0.02448 | -0.02435 | -0.01064 | 0.02729 |