mukip 0.5.1

The Multi-scale Kinetic modeling Platform (MuKiP), a chemical kinetics simulation platform.

MuKiP

The Multi-scale Kinetic modeling Platform (MuKiP) is a comprehensive software toolkit designed for addressing complex physicochemical processes at three-phase interfaces in heterogeneous catalysis, currently under development by Prof. Tao Wang’s group at Westlake University. It is written in Kotlin/Java and published on PyPI. The first release of this platform currently focuses on efficient descriptor-based microkinetic modeling and will, in the future, enable multiple multi-scale modules that integrate factors such as electrochemistry, reactor kinetics, and mass transport. Designed for modular construction of multi-scale kinetic models, it aims to automate the assembly of systems of equations using algebraic modules and to solve them efficiently with advanced algorithms. The platform also provides open interfaces, allowing third-party developers to create and distribute custom addons.

Install

pip install mukip

If your device cannot connect to the internet, you need to manually download and extract the JRE as instructed.

System Requirements

• 64-bit OS Required: This application is designed exclusively for 64-bit systems.

⚠️ Known Issues

• macOS (AArch64): There is a known stability issue on ARM64 architecture (Apple Silicon). Users may experience random crashes (SIGBUS). Use at your own risk.

Format of Setup file

The reaction network, parameters, and workflow are all defined in a setup file. The program initializes by reading this file. For the setup file specification, please refer to Format, or adapt the files in examples.

Examples

Example scripts demonstrating the usage of mukip are available in the GitHub repository.

The examples include:

• Basic model initialization and execution
• Running simulations with different samplers
• Accessing thermodynamic and kinetic results
• Plotting and data export

Obtain example data and scripts:

• Local copy (if you cloned the repository): src/examples/example.py
• Download from GitHub: Download examples

Test Data

The test data used in the examples is derived from these following publication:

DOI: 10.1016/j.jcat.2024.115749

DOI: 10.1021/cs200055d

DOI: 10.1021/jacs.5b12087

DOI: 10.1021/acscatal.1c04347

Citation

If you use this software in your research, please cite the following paper:

Not published yet

Future Plans

More advanced functionalities, including reactor kinetics modeling, electrochemical kinetics modeling, and continuum transport models, will soon be released also in a comprehensive and efficient way.

📜 License

This project is licensed under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) license.
See the full text here: CC BY-NC-SA 4.0

Acknowledgement

The descriptor-based microkinetic modeling part was inspired by CatMAP. All implementations in this repository were written independently in Kotlin.