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 a StatMech object or from a previously generated Nasa polynomial

• Initializing Reference and References 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 a References object

• Generate a Nasa object using StatMech models

• Write Nasa object to a thermdat 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 a JSON 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 and StatMech 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 a JSON 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 a StatMech object or directly using the polynomial

• Input (via Excel) and output Nasa polynomials to thermdat format

• Initializing Reaction objects from strings

AIChE 2019 Workshop