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GP-CH-19W4XYRChemicalReady

Cantera ammonia-cracking kinetics study

A chemical-engineering study of catalytic ammonia cracking with a pinned Cantera surface mechanism, equilibrium calculations, surface coverage, and controlled kinetic sensitivity cases.

Cantera ammonia-cracking kinetics study project visual
GP-CH-19W4XYR · Chemical
  • Python
  • Cantera 3.2.0
  • NumPy
  • SciPy
  • Pandas
  • Matplotlib
  • Jupyter

Project definition

Problem statement

Ammonia cracking is thermodynamically favoured by higher temperature and lower pressure, but practical conversion also depends on reaction time, catalyst area, surface coverage, and the kinetic mechanism.

The engineering problem is to separate equilibrium limits from transient kinetic response, retain the complete catalyst site balance, and state clearly where an unvalidated mechanism cannot support reactor design claims.

Project objectives

  • Calculate equilibrium and transient ammonia conversion across five temperatures, three pressures, and six reaction times.
  • Measure the effect of catalyst area and hydrogen co-feed at declared comparison conditions.
  • Retain all six catalyst surface fractions and verify numerical site closure.
  • Compare the published coverage-dependent mechanism with a deterministic no-coverage variant.
  • Produce reproducible case files, figures, tests, documentation, provenance, and validation records.

Project structure

Project components

01

Reactor model

Runs an isothermal constant-pressure mole reactor with a reacting Ru surface.

02

Equilibrium calculation

Calculates the constant-temperature and constant-pressure conversion limit for each condition.

03

Case matrix

Runs 113 unique temperature, pressure, time, catalyst-area, co-feed, and mechanism cases.

04

Surface analysis

Retains vacant, N, H, NH, NH2, and NH3 site fractions and their closure sum.

05

Evidence builder

Writes CSV, JSON, fourteen figures, summary values, and report inputs.

Methodology

Project workflow

  1. 01
    Load the mechanism

    The study uses the pinned Cantera Ru-Ba/YSZ YAML file and records its source checksum.

  2. 02
    Set the case

    Temperature, pressure, time, catalyst area, hydrogen co-feed, and mechanism form are declared.

  3. 03
    Run the reactor

    Cantera integrates gas moles and catalyst surface coverages for the selected time.

  4. 04
    Check the result

    Conversion, equilibrium approach, gas composition, selectivity, and site closure are calculated.

  5. 05
    Compare the matrix

    Retained cases are converted into sensitivity tables, figures, engineering discussion, and limitations.

Demonstration scenario

The completed study runs 113 declared cases from 873.15 to 1273.15 K and 1 to 10 bar. It compares reaction time, catalyst area, hydrogen co-feed, equilibrium conversion, catalyst coverage, and a no-coverage mechanism variant using retained numerical evidence.

Engineering

Tools and method

Tools
The project uses Python, Cantera 3.2.0, NumPy, SciPy, Pandas, Matplotlib, Jupyter for subject analysis, simulation, and results.
Chemical model
Cantera 3.2.0 for ideal-gas thermodynamics, reversible surface reactions, equilibrium, and reactor integration.
Experiment design
Python dataclasses and a deterministic factor matrix for all 113 unique cases.
Data analysis
Pandas, NumPy, SciPy, and Matplotlib for retained results, trends, apparent activation energy, and figures.
Verification
Tests cover input bounds, physical trends, mechanism data, exports, site balance, packaging, and commands.
Documentation
Editable Word and PDF report and guide with contents lists, captions, theory, results, discussion, and annotated sources.

Testing

Evaluation

Evaluation measures

  • Ammonia conversion and thermodynamic equilibrium conversion
  • Approach to equilibrium across temperature, pressure, and reaction time
  • Catalyst-area and hydrogen co-feed sensitivity
  • All six catalyst site fractions and site-balance closure
  • Coverage-dependent mechanism-form difference
  • Automated tests, coverage, dependency audit, Docker run, and repository validation

Project boundaries

  • The retained mechanism was published for ammonia synthesis and is used in reverse for this decomposition sensitivity study.
  • The reactor is idealised, isothermal, constant-pressure, and does not include heat transfer, pressure drop, pellet diffusion, deactivation, or separation.
  • The results require validation against matched experimental ammonia-decomposition data before design or scale-up.
  • Ammonia, hydrogen, hot reactors, and catalysts require qualified supervision, formal safety review, approved facilities, and suitable detection and ventilation.

Included

  1. 01Complete Python source code
  2. 02Pinned Ru-Ba/YSZ surface mechanism and declared comparison variant
  3. 03113 completed cases in CSV and JSON formats
  4. 04Fourteen project result figures and two licensed literature figures
  5. 0593-page project report in PDF and editable Word formats
  6. 0617-page setup and usage guide in PDF and editable Word formats
  7. 0745 annotated references
  8. 0825 automated tests with 99 percent source coverage

Project record

No information is collected on this page.

Permanent project ID
GP-CH-19W4XYR
Catalogued
21 Aug 2026
Completed
25 Aug 2026
Verified
25 Aug 2026
Demonstration
Included in repository

Handover

After purchase

  1. 01
    Payment is confirmed

    The project is marked unavailable and cannot be purchased again.

  2. 02
    Repository access is granted

    The buyer's submitted GitHub account receives access to the private repository.

  3. 03
    The purchase record is delivered

    The certification sheet is prepared from the reviewed buyer details and sent privately by email.