Examples¶
This page and its subpages show some examples using the pMuTT code. There are several formats available.
To run examples on Binder, simply click the logo and wait for the session to be initialized.
To run examples on HTML, Jupyter, or Python, it is recommended to download the ZIP folder. This will contain other files (like spreadsheets) that may be required for the code to run.
If a link leads to a page of text, right-click any empty space on that page and choose “Save Page As”. It will download to your computer in the appropriate format.
The pros and cons of each format are listed below.
Criteria | Binder | HTML | Jupyter | Python |
---|---|---|---|---|
File in ZIP Folder | N | Y | Y | Y |
pMuTT installation req. | N | N | Y | Y |
Jupyter installation req. | N | N | Y | N |
Other files (e.g. spreadsheets) req. | N | N | Y | Y |
Non-code elements easy to read | Y | Y | Y | N |
Code elements easily editable | Y | N | Y | Y |
Overview¶
Topics Covered¶
- Using constants and converting units using the
constants
module - Initializing
StatMech
objects by specifying all modes and by using Presets - Initializing empirical objects such as
Nasa
objects using aStatMech
object or from a previously generated Nasa polynomial - Initializing
Reference
andReferences
objects to adjust DFT’s reference to more traditional references - Input (via Excel) and output
Nasa
polynomials to thermdat format - Initializing
Reaction
objects from strings
Experimental to Empirical¶
Topics Covered¶
- Using pmutt’s constants for unit conversions
- Create a
Shomate
object from experimental data - Calculate thermodynamic properties using the
Shomate
object - Plot the shape of the
Shomate
curve - Save the
Shomate
object as a JSON file
Excel to Empirical Data¶
Topics Covered¶
- Reading ab-initio data from an Excel file
- Initialize
Reference
objects and aReferences
object - Generate a
Nasa
object usingStatMech
models - Write
Nasa
object to athermdat
file
Reaction¶
Topics Covered¶
- Read a thermdat file and convert it to a dictionary of Nasa objects
- Initialize a
Reaction
object manually and from strings - Add a BEP relationship to a
Reaction
object - Calculate thermodynamic and kinetic properties using the
Reaction
object - Save the
Reaction
object as aJSON
file
Chemkin_IO¶
Topics Covered¶
- Read species ab-initio data, reactions, and catalyst sites from a spreadsheet
- Write the thermdat, gas.inp, surf.inp, T_flow.inp, EAg.inp, EAs.inp, tube_mole.inp files
OpenMKM_IO¶
Topics Covered¶
- Read species ab-initio data, reactions, lateral interactions and phases from a spreadsheet
- Write the CTI input file
Phase Diagram¶
Topics Covered¶
- Create
Nasa
andStatMech
objects - Initialize
Reaction
objects to describe the formation reaction of FeOx species - Generate a 1D phase diagram by varying T
- Generate a 2D phase diagram by varying T and P
- Save the
PhaseDiagram
object as aJSON
file
Workshops¶
NAM26 Workshop¶
Topics Covered¶
- Using constants and converting units using the
constants
module - Initializing
StatMech
objects by specifying all modes and by using Presets - Initializing empirical objects such as
Nasa
objects using aStatMech
object or directly using the polynomial - Input (via Excel) and output
Nasa
polynomials to thermdat format - Initializing
Reaction
objects from strings