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exercises:2017_ethz_mmm:mc_and_kmc

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exercises:2017_ethz_mmm:mc_and_kmc [2017/03/09 10:52] – dpasseroneexercises:2017_ethz_mmm:mc_and_kmc [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 <note tip> <note tip>
-All files of this exercise be downloaded from the wiki: {{e3_bis.zip|}} +All files of this exercise can be downloaded from the wiki: {{exercise_3.zip|}} 
 Download the exercise into your $HOME folder and unzip it.  Download the exercise into your $HOME folder and unzip it. 
  
 <code> <code>
-you@eulerX ~$ wget http://www.cp2k.org/_media/exercises:2017_ethz_mmm:e3_bis.zip +you@eulerX ~$ wget http://www.cp2k.org/_media/exercises:2017_ethz_mmm:exercise_3.zip 
-you@eulerX ~$ unzip exercises:2017_ethz_mmm:e3_bis.zip+you@eulerX ~$ unzip exercises:2017_ethz_mmm:exercise_3.zip
 you@eulerX ~$ cd exercise_3 you@eulerX ~$ cd exercise_3
 </code> </code>
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 [ [[http://dx.doi.org/10.1021/ja504126z]]  J. Am. Chem. Soc. 2014, 136, 13666−13671] [ [[http://dx.doi.org/10.1021/ja504126z]]  J. Am. Chem. Soc. 2014, 136, 13666−13671]
  
-IMAGE+{{:exercises:2017_ethz_mmm:coverage.jpg?200|}}
  
 <note tip> <note tip>
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 (blue dots) are allowed to move by random discrete steps (blue dots) are allowed to move by random discrete steps
  
-IMAGE LATTICE+{{:exercises:2017_ethz_mmm:hex_0.jpg?200|}}
  
 While in execution, the code will show you snapshots of the positions of the molecules on the lattice While in execution, the code will show you snapshots of the positions of the molecules on the lattice
 on the left panel. on the left panel.
 +
 +{{:exercises:2017_ethz_mmm:plots_0.0_200.0.png?600|}}
 +
 In the central panel average values for the number of isolated molecules, the number of dimers and the number of clusters In the central panel average values for the number of isolated molecules, the number of dimers and the number of clusters
 is plotted. is plotted.
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 where k is Boltzmann's constant where k is Boltzmann's constant
 T is the simulation (and experiment) temperature T is the simulation (and experiment) temperature
-n0 is teh concentration of dimers in the case of zero interaction+n0 is the concentration of dimers in the case of zero interaction
 nexp is the concentration of dimers found in the experiment nexp is the concentration of dimers found in the experiment
 +To compute the concentration consider that at coverage 0.02, in the simulation, the total number of molecules is 50
 </note> </note>
  
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 <code> <code>
-#### MAIN MC LOOP+clusters_plot=[] 
 +for i in range(nouter):
  
 and also the section and also the section
exercises/2017_ethz_mmm/mc_and_kmc.1489056746.txt.gz · Last modified: (external edit)