Data-Driven Integrated Molecular and Process Design

This repository contains the data and scripts involved in the publications:

Data-Driven Integrated Design of Solvents and Extractive Distillation Processes

and

Molecular Property Targeting for Optimal Solvent Design in Extractive Distillation Processes

Requirements

Library (Python 3.6)

• PyTorch: data-driven modeling
• scikit-learn: data processing
• pymoo: multi-objective optimization
• matplotlib: visualization

Software

• Aspen Plus: chemical process simulation

Note

The process simulation involved in this work is largely supported by our automated simulation tool, which can be found in Aspen-Plus-Automation.

Authors

• Zihao Wang
• Prof. Dr.-Ing. Teng Zhou
• Prof. Dr.-Ing. Kai Sundmacher