mukip 0.5.0

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

MuKiP

The Multi-scale Kinetic modeling Platform (MuKiP) is a chemical kinetics simulation platform written in Kotlin/Java and Published on PyPI, developed by the T. Wang's group at Westlake University. This platform currently focuses on efficient descriptor-based microkinetic simulations, while tending to enable multiple multi-scale modules in the future that will integrate factors such as electrochemistry, reactor dynamics, and mass transport. Designed for modular construction of multi-scale kinetic models, it aims to automate equation system assembly through algebraic modules and 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

📜 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

This project was inspired by CatMAP. While the overall program structure and design ideas were influenced by this project, all implementation in this repository was written independently.