Use Cases

Following from from the Project Background and Motivation Wiki this document contains a discussion on the intended use cases for the code in our repository.

The overarching use case for this project

There is one main use case for this project. That is, a the situation where a user has:

1. Raman spectra of a substance with zero decomposition (raw spectra)
   • This is called 'calibration data'
2. Raman spectra of the substance with some degree of decomposition because of an external stimuli (pressure, temperature, [residence] time, ect.)
   • This is called 'decomposition data'

And a user wants:

1. To know the decomposition of a substance as it relates to the external stimuli.

Specific use case for testing code capabilities

Within the overarching use case we specifically are looking at given:

• Formic Acid
• In a supercritical water gasification reactor
• Changing external stimuli: (1) temperature (2) residence time
• A constant external stimuli: (3) pressure - at 25 MPa
• First order decomposition

The software outputs to the user:

1. Defines the first order decomposition kinetic rate of a substance within given decomposition data provided
2. Predicts the amount of decomposition of a substance as it relates to the external stimuli outside given decomposition data provided

Stretch goals

• The stretch goal is to be able to output other useful information to the user regarding their setup, especially in the case where the user can see that the decomposition does not follow first order decomposition. The metrics output could include:

  • Gasification efficiency: the ratio of how much gas produced to how much in feedstock.
  • Carbon conversion efficiency: Ratio of moles carbon in gaseous product to moles of carbon in feedstock.

• Along with these ratios that could substitute output for item #1 in the output to the user, a level of machine learning prediction to this output (whether it be gasification efficiency or carbon conversion efficiency) to thus satisfy item #2 to the user.

• Finally it would be of interest to add in information on the formation of substances as well as decomposition and in turn identify reaction pathways.