Category: Tutorial

Ammonia synthesis

Requirements

•1. Reaction mechanism

•2. Reaction energy

•3. Reaction condition

•4. Control parameter (Optional)

光解水析氧反应

Input files

Output files

• CATKINAS basic input files:

  1. CATKINAS.in: parameters for simulation, solution and visualization

  2. Thermodynamics.data (optional): Thermodynamics data for energy correction

• CATKINAS basic output files:

  1. log: run result log in text format (log_parsum for parallel)

  2. data.mat: run result data in matrix format

  3. fig: visualization result for activity, coverage, reversibility, degree of rate control, energy profile, flow chart, etc.

• How to install?

Run in MATLAB (version ≥R2014a)

No additional installation is required!

• How to run?

1. Start MATLAB, and at the prompt type: CATKINAS INPUT

2. Run in the background,  save command “CATKINAS INPUT” to the file: Main.m

and run the following command in the shell and cmd window, respectively:

nohup  MATLABPATH/matlab  <Main.m>  print-out &

“MATLABPATH\matlab.exe” -nodesktop -nodisplay -nosplash -r “run(‘Main’)”