## Archive for **September 2010**

## The wayback machine to the rescue

Years ago I made some on-line material available on my (old) website in order to supplement some of my publications. In the meantime I have closed down the old website, and guess what, now the material has been requested (cough!). What to do now? Use the the internet archive/waybackmachine.

*“Browse through over 150 billion web pages archived from 1996 to a few months ago. To start surfing the Wayback, type in the web address of a site or page where you would like to start, and press enter. Then select from the archived dates available. The resulting pages point to other archived pages at as close a date as possible. Keyword searching is not currently supported.”*

The material which is related to some publications in Applied Catalysis and the Linux Gazette. The material in question can be found here, and is even shown below:

# Supplementary material

### From Andr

This page contains supplementary material to some of my publications

Table of contents [showhide] |

## Linux gazette 114

In order to try out Example 3 in the article *Python for scientific use. Part I: Data visualization* in Linux Gazette 114 (2005) (*http://linuxgazette.net/114/andreasen.html*) a number of data files are needed.

These data files are contained within the 3ddata.tar.gz (*http://andr.dk/lg114/3ddata.tar.gz*) file. In order to extract all datafiles do:

tar xvfz 3ddata.tar.gz

in the directory from which the python script is run.

## Linux gazette 115

In order to try out Example 3 in the article *Python for scientific use. Part II: Data analysis* in Linux Gazette 115 (2005) (*http://linuxgazette.net/115/andreasen.html*) a number of data files are needed.

These data files are contained within the 3dtdata.tar.gz (*http://andr.dk/lg115/3dtdata.tar.gz*) file. In order to extract all datafiles do:

tar xvfz 3dtdata.tar.gz

in the directory from which the python script is run.

## Octave files

The kinetic models published in Simplified kinetic models of methanol oxidation on silver are all implemented in a number of octave (*http://www.octave.org*) scripts. You can see all individual files in the table below. All files can be obtained either by downloading octavefiles.tar.gz (*http://andr.dk/octavefiles/octavefiles.tar.gz*) or by

wget -i FILELIST.txt

from the directory to which the files should be downloaded. First, download the FILELIST (*http://andr.dk/octavefiles/FILELIST.txt*).

File name | Description |
---|---|

MeOH_test.m (http://andr.dk/octavefiles/MeOH_test.m) |
Main file |

Keqsel.m (http://andr.dk/octavefiles/Keqsel.m) |
Reaction step equilibrium constants calculated using statistical thermodynamics |

K_HandS.m (http://andr.dk/octavefiles/K_HandS.m) |
Reaction step equilibrium constants calculated using enthalpies and entropies |

fullrateorig.m (http://andr.dk/octavefiles/fullrateorig.m) |
The original rate law from quasi equilibrium approximation and stat. therm. with a plug-flow reactor model included |

fullrate.m (http://andr.dk/octavefiles/fullrate.m) |
The original rate law from quasi equilibrium approximation and classical thermodynamics with a plug-flow reactor model included |

marirate.m (http://andr.dk/octavefiles/marirate.m) |
The MARI approximation |

israte.m (http://andr.dk/octavefiles/israte.m) |
The IS approximation |

powerlawrate.m (http://andr.dk/octavefiles/powerlawrate.m) |
The clean surface approximation |

qtransA.m (http://andr.dk/octavefiles/qtransA.m) |
Calculation of the translational partition function |

qvibA.m (http://andr.dk/octavefiles/qvibA.m) |
Calculation of the vibrational partition function for a single vibration (cm-1) |

qvibAJ.m (http://andr.dk/octavefiles/qvibAJ.m) |
Calculation of the vibrational partition function for a single vibration (J/mol) |

qrotA2D.m (http://andr.dk/octavefiles/qrotA2D.m) |
Calculation of the 2-D rotational partition function (cm-1) |

qrotA2DJ.m (http://andr.dk/octavefiles/qrotA2DJ.m) |
Calculation of the 2-D rotational partition function for a single vibration (J/mol) |

qrotA3D.m (http://andr.dk/octavefiles/qrotA3D.m) |
Calculation of the 3-D rotational partition function (cm-1) |

qvibtotA.m (http://andr.dk/octavefiles/qvibtotA.m) |
Calculation of the total vibrational partition function for a molecule (cm-1) |

HvibA.m (http://andr.dk/octavefiles/HvibA.m) |
Calculation of the vibrational enthalpy of a single vibration (cm-1) |

HvibAJ.m (http://andr.dk/octavefiles/HvibAJ.m) |
Calculation of the vibrational enthalpy of a single vibration (J/mol) |

HvibtotA.m (http://andr.dk/octavefiles/HvibtotA.m) |
Calculation of the total vibrational enthalpy for a molecule (cm-1) |

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