README.md

Multi-scale computational screening of MOFs for Xe/Kr separation

Contact

Prof. Chung: [email protected]
Guobin Zhao: [email protected]
Yu Chen: [email protected]

Group: Molecular Thermodynamics & Advance Processes Laboratory

Cite as

Guobin Zhao, Yu Chen and Yongchul G. Chung. High-Throughput, Multiscale Computational Screening of Metal–Organic Frameworks for Xe/Kr Separation with Machine-Learned Parameters. Industrial & Engineering Chemistry Research DOI: 10.1021/acs.iecr.3c02211. read paper

Introduction

The Xe/Kr separation program contain 3 parts:

• Dataser preparation (GCMC simulation, Fitting)
• Machine learning (Train models, Evaluation models, Features analysis, Predict targets)
• Ideal VSA and High-fidelity VSA simualtion (High-througput ~6,500 MOFs & 15 MOFs)

Data download

For all csv data, code and models, you can download from zenodo
ZHAO GUOBIN, & Chung Yongchul G. (2023). Multiscale high-throughput computational screening of nanoporous materials for Xe/Kr adsorption separation. https://doi.org/10.5281/zenodo.8312801