Molecular-Level Kinetic Model for Light Hydrocarbon Steam Cracking Based on the SU-BEM Framework

Area of Science:

• Chemical Engineering
• Reaction Kinetics
• Computational Chemistry

Background:

• Steam cracking is a crucial process for producing olefins.
• Existing models often lack molecular-level detail for complex feedstocks like ethane/propane.
• Accurate kinetic modeling is essential for optimizing industrial steam crackers.

Purpose of the Study:

• To develop a detailed molecular-level kinetic model for ethane/propane steam cracking.
• To integrate chemical kinetics with transport phenomena (mass, heat, momentum transfer).
• To validate the model against industrial operational data.

Main Methods:

• Utilized a hybrid structural unit-bond electron matrix framework for molecular simulation.
• Automated the generation of reaction networks and ordinary differential equations.
• Employed linear free energy relations (LFERs) for kinetic parameter reduction.
• Integrated mathematical models for mass, heat, and momentum transfer.

Main Results:

• Successfully developed a comprehensive molecular-level kinetic model.
• The model accurately predicted product yields, outlet temperature, and pressure.
• Demonstrated the capability to simulate simultaneous chemical kinetics and transport processes.

Conclusions:

• The developed model provides precise predictions for ethane/propane steam cracking.
• This approach enhances the understanding and optimization of industrial cracking furnaces.
• The hybrid framework offers a robust tool for simulating complex chemical processes.