Catalytic Methane Pyrolysis in a Fluidized Bed Reactor – Supplementary Data and Simulation Framework

This repository provides the processing codes, reactor models, and process simulation files used in the published study:

Techno-economic analysis of catalytic methane pyrolysis in a fluidized bed reactor with reactor-scale catalyst deactivation modeling
P.B. Tamarona, T.M.J. Nijssen, T.J.H. Vlugt, and M. Ramdin
Chemical Engineering Journal (2025)
DOI: https://doi.org/10.1016/j.cej.2025.167134

The repository is intended to support full transparency and reproducibility of the reactor modeling and techno-economic analysis presented in the paper. Researchers may adapt these models for evaluating alternative catalysts, reactor designs, or plant configurations.

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📁 Repository Contents

• run_simulation.ipynb
  Primary user interface to configure process conditions, execute simulations, and perform techno-economic assessment.

• simulation.py
  Coordinates the entire simulation workflow, including reading input from run_simulation.ipynb, running Aspen Plus simulations alongside Python reactor models, and retrieving and saving the results.

• reactor_model.py
  Contains the CSTR and PFR fluidized bed reactor models, involving the reaction kinetics and catalyst deactivation. These are integrated with the Aspen Plus process simulation to account for deactivation kinetics.

• process_plant.py
  Retrieves simulation results and converts them into a ProcessPlant object, which includes calculation of capital and operating costs, as well as carbon dioxide emissions.

• equipment.py
  Defines the Equipment class used within ProcessPlant to represent process equipment with attributes such as type, material, design parameters, purchase cost, and direct cost.

• cost_correlations.py
  Provides a database of process equipment cost correlations and includes functions for inflation adjustment.

• Aspen Plus/
  Contains six Aspen Plus models corresponding to:

  • Reactor model: CSTR and PFR
  • Heating mode: Electric heating, CH₄ combustion, H₂ combustion

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Purpose and Use

This repository provides:

• Reproducible workflows for CMP reactor-scale modeling
• Techno-economic analysis framework for H₂ production from methane pyrolysis
• A platform to compare process configurations and assess feasibility under varying economic and operating conditions

Users may:

• Reproduce the published results
• Modify parameters for case studies
• Extend the framework for new catalyst systems or reactor designs

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Collaboration

This work was conducted at the Process & Energy Department, Delft University of Technology, by:

• Ir. Panji B. Tamarona
• Dr.ir. Tim M.J. Nijssen
• Dr.ir. Mahinder Ramdin
• Prof.dr.ir. Thijs Vlugt

in collaboration with Shell and BASF, under the ARC CBBC multilateral initiative.

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How to Cite

If you use this repository, its reactor models, simulation workflow, datasets, or any derived results in academic or industrial work, please cite the corresponding publication:

Citation (ACS)
Tamarona, P. B.; Nijssen, T. M. J.; Vlugt, T. J. H.; Ramdin, M. Techno-economic Analysis of Catalytic Methane Pyrolysis in a Fluidized Bed Reactor with Reactor-Scale Catalyst Deactivation Modeling. Chem. Eng. J. 2025, 522, 167134. https://doi.org/10.1016/j.cej.2025.167134

Citation (BibTeX)

@article{tamarona2025cmp,
	title = {Techno-economic analysis of catalytic methane pyrolysis in a fluidized bed reactor with reactor-scale catalyst deactivation modeling},
	volume = {522},
	doi = {10.1016/j.cej.2025.167134},
	journal = {Chemical Engineering Journal},
	author = {Tamarona, P. B. and Nijssen, T. M. J. and Vlugt, T. J. H. and Ramdin, M.},
	month = oct,
	year = {2025},
	pages = {167134},
}

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Contact

For questions, discussion, or collaboration:

P.B. Tamarona
Email: P.B.Tamarona@tudelft.nl

or

M. Ramdin
Email: M.Ramdin@tudelft.nl

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Thank you for visiting and using this repository. Contributions and derivative research based on this framework are welcomed.