Release for manuscript

This release cleans up unused code.

What's Changed

• OpenMKM GitHub Cleanup by @skasiraj in #52

Full Changelog: v0.6.1...v0.6.2

v0.6.1

What's Changed

• Sensitivity analysis update to output.md by @wittregr in #43
• CleanUp by @skasiraj in #48
• Pressure bugs by @skasiraj in #49

New Contributors

• @skasiraj made their first contribution in #48

Full Changelog: v0.6.0...v0.6.1

OpenMKM v0.6.0

OpenMKM version 0.6.0 is released.

This release adds support for specifying thermodynamic data in YAML format. The users don't have to learn multiple file formats and can use YAML format for specifying both reactor and thermochemistry files. Refer to the documentation on input file formats at https://vlachosgroup.github.io/openmkm/ on how to use YAML format for thermochemistry data. Example files can be found at ROOT/examples/model_simul_YAML/ where ROOT is the top-level folder of OpenMKM source code.

Additional features:

1. Support for species based local sensitivity analysis is added.
2. Underlying cantera version is updated to v2.5
3. SUNDIALS support now includes v4.x.

OpenMKM with sensitivity analysis

OpenMKM version 0.5.0 is released.

This release adds sensitivity analysis functionality to OpenMKM. Two approaches based on local sensitivity analysis and Fisher Information Matrix are implemented for aiding users interested in sensitivity analysis. Refer to examples/model_simulations/PFR_with_sensitivity on how to use sensitivity.

OpenMKM with sensitivity analysis

OpenMKM v0.4 is released.

This version comes with inbuilt sensitivity analysis capability. Check the folder PFR_with_sensitivity under examples.
Add the sensitivity keyword and the reaction ids under sensitivity keyword to evaluate sensitivity coefficients corresponding to the selection reactions.

Additionally bugs that are generating NaN in PFR modeling are fixed.

OpenMKM first public release

First public release of OpenMKM.

Reactor models implemented:

1. Batch
2. CSTR
3. PFR (also supports T-profile along axial direction)

Numerical Solvers supported:

1. Solves ODEs using CVODES
2. Solves DAEs using IDAS

Reactor operational modes are

1. Isothermal
2. Adiabatic
3. External heat source/sink
4. Temperature ramp for TPD.

Features supported for heterogeneous catalysis:

1. BEPs (Bell Evans Polyanni relations)
2. Lateral interactions for coverage dependent specie formation energies.