exercises:2018_ethz_mmm:kmc2018
Differences
This shows you the differences between two versions of the page.
| Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
| exercises:2018_ethz_mmm:kmc2018 [2018/03/08 08:41] – dpasserone | exercises:2018_ethz_mmm:kmc2018 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
|---|---|---|---|
| Line 2: | Line 2: | ||
| ===== | ===== | ||
| + | <note tip> | ||
| + | Please download the program **kinetic_monte_carlo.py** from [[https:// | ||
| + | </ | ||
| The molecule shown in the image (hexaiodo-substituted | The molecule shown in the image (hexaiodo-substituted | ||
| macrocycle cyclohexa-m-phenylene (CHP) ), when deposited on a noble metal substrate such as | macrocycle cyclohexa-m-phenylene (CHP) ), when deposited on a noble metal substrate such as | ||
| Line 28: | Line 31: | ||
| Molecules that " | Molecules that " | ||
| A few snapshots of the system during time evloution are saved as images. | A few snapshots of the system during time evloution are saved as images. | ||
| + | |||
| + | Execute the program | ||
| + | < | ||
| + | python kinetic_monte_carlo.py | ||
| + | </ | ||
| + | |||
| The program asks you for some input: | The program asks you for some input: | ||
| < | < | ||
| - | coverage | ||
| update graph each steps | update graph each steps | ||
| + | coverage | ||
| temperature in K | temperature in K | ||
| diffusion barrier | diffusion barrier | ||
| Line 43: | Line 52: | ||
| execute the program with the following parameters: | execute the program with the following parameters: | ||
| < | < | ||
| - | coverage 0.1 | ||
| update graph each steps 1000 | update graph each steps 1000 | ||
| - | number of steps 300000 | + | coverage 0.3 |
| + | number of steps 130000 | ||
| temperature in K 300 | temperature in K 300 | ||
| diffusion barrier 0.1 | diffusion barrier 0.1 | ||
| Line 60: | Line 69: | ||
| execute the program with the following parameters: | execute the program with the following parameters: | ||
| < | < | ||
| - | coverage 0.1 | ||
| update graph each steps 1000 | update graph each steps 1000 | ||
| + | coverage 0.3 | ||
| number of steps 300000 | number of steps 300000 | ||
| temperature in K 300 | temperature in K 300 | ||
| Line 71: | Line 80: | ||
| How does the final geometry differ from the previous case? | How does the final geometry differ from the previous case? | ||
| </ | </ | ||
| - | < | + | < |
| + | **TASK 3** | ||
| Now have a look at the python code. | Now have a look at the python code. | ||
| The MAIN section | The MAIN section | ||
| Line 120: | Line 130: | ||
| </ | </ | ||
| </ | </ | ||
| - | < | + | < |
| - | **TASK | + | **TASK |
| - | Have a look on the section of the code that create | + | Have a look at the section of the code that creates |
| comment on which are the critical points in setting up a KMC simulation | comment on which are the critical points in setting up a KMC simulation | ||
| to describe a real process. | to describe a real process. | ||
| - | + | </ | |
| - | **TASK | + | <note important> |
| - | At each step of the simulaiton the list of possible events is created (or, betetr, updated) | + | **TASK |
| - | an event is chosen randomly and is then actuated. | + | At each step of the simulaiton the list of possible events is created (or, better, updated). |
| + | An event is chosen randomly and is then actuated. | ||
| Would it be possible to execute simultaneously more events at each KMC step? | Would it be possible to execute simultaneously more events at each KMC step? | ||
| </ | </ | ||
exercises/2018_ethz_mmm/kmc2018.1520498477.txt.gz · Last modified: (external edit)