DOI: 10.5281/zenodo.17788155
title: Dataset for Modelling confined hydrogen-air detonations with the conservation element/solution element method for varying initial compositions

description: Title: 

Dataset for Modelling confined hydrogen-air detonations with the conservation element/solution element method for varying initial compositions.

Description:

This dataset provides LS-DYNA input files to simulate hydrogen-air detonations using the CESE solver coupled with finite-rate chemistry. It includes models of a shock tube and a 2D confined experiment replicated from literature. The scripts are meant to post-process the results and compare them against the ZND model and experimental data. This dataset was used to generate the results found in Martins et al. [1].

Project Structure: 

 



Shock Tube



Mechanisms Comparison 



LS-DYNA .k input files for each mechanism

Results (CSV files with Pressure, Temperature and Mass Fractions)



Initial Composition 



Excel file with H2-air compositions (20-55 vol%)

LS-DYNA .k input files for each composition

Results (CSV files with Pressure, Temperature and Mass Fractions)



Mesh Resolution 



LS-DYNA .k input files for each mesh size (0.2-2 mm)

Results (CSV files with Pressure, Temperature and Mass Fractions)



Solver Parameters 



LS-DYNA .k input files for CFL=0.5-0.99 and eps=0.01-10 (numerical dissipation coefficient)

Results (CSV files with Pressure and Temperature)





Validation Experiment (replicated from Rudy et al. [2])



LS-DYNA .k input files for 25, 29.6, 40 %vol H2



Section height h = 40 mm (25 %vol) and h = 30 mm (29.6, 40 %vol)



Results (Pressures history at PS1-PS5)



Reaction Mechanisms



Thermodynamics input in NASA-polynomial format (same for all mechanisms)

Reaction mechanisms in CHEMKIN and .yaml formats.



Evans, Drummond, Keromnes and GriMech 3.0 -> with 7, 7, 10 and 19 species (see description in each file)





Scripts (in MATLAB)



Post process results from Shock Tube, compare with ZND theory, calculate CJ properties, errors, and generate plots. Comments and instructions in the scripts. 



mechs_comparison.m -> process results from 1.1

Initial_composiion.m -> process results from 1.2

mesh_resolution.m -> process results from 1.3



Post process results from Validation Experiment, generate P and I plots, calculate average values 



validation_experiment.m





Figures (from Martins et al. [1])



Plots generated from .m scripts.

PowerPoint with additional figures.




Instructions:

 

- Input .k files prepared in LS-PrePost

- Models organized in mesh.k, main.k, reactions.dat, thermo.dat files

- Solved with LS-DYNA version R15.0.2 Dual Precision (older versions may cause convergence issues)

- Shock Tube model was solved in MPP (40 CPUs) and Validation Experiment model was solved in SMP (12 CPUs)

- CESE output variables extracted using Ensight software (from Ansys)   

- The scripts require installing the toolboxes:

a) Cantera (for MATLAB): https://cantera.org/dev/install/index.html (Accessed 2/12/2025)

b) Shock and Detonation Toolbox: https://shepherd.caltech.edu/EDL/PublicResources/sdt/ (Accessed 2/12/2025)

- The validation experimental data is not included here. To obtain it, ask for permission to Rudy et al. [2]

 

References:

 







[1] S. M. Martins, A. van Zuijlen, and S. G. P. Castro, “Modelling confined hydrogen–air detonations with the conservation element/solution element method for varying initial compositions,” Process Safety and Environmental Protection, p. 108257, Dec. 2025, doi: 10.1016/j.psep.2025.108257.




[2] W. Rudy, K. Dziubanii, M. Zbikowski, and A. Teodorczyk, “Experimental determination of critical conditions for hydrogen-air detonation propagation in partially confined geometry,” International Journal of Hydrogen Energy, vol. 42, no. 11, pp. 7366–7373, Mar. 2017, doi: 10.1016/j.ijhydene.2016.04.056.