A multiscale simulation method for catalytic reaction processes

By employing multi-scale simulation methods, we construct the micro-element and representative unit structures of porous catalysts. Combined with fluid dynamics methods, we achieve cross-level coupled simulation of the catalytic reaction process, solving the problem of accurately describing the internal structure of the catalyst and the spatiotemporal distribution of gas phase components. This supports the accuracy and stability of catalyst optimization and reactor scale-up design.

CN117672390BActive Publication Date: 2026-06-19INSTITUTE OF PROCESS ENGINEERING CHINESE ACADEMY OF SCIENCES
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Patent Information

Authority / Receiving Office
CN · China
Patent Type
Patents(China)
Current Assignee / Owner
INSTITUTE OF PROCESS ENGINEERING CHINESE ACADEMY OF SCIENCES
Filing Date
2022-08-23
Publication Date
2026-06-19

AI Technical Summary

⚠Technical Problem

Existing technologies struggle to accurately describe the internal structure of catalysts and the spatiotemporal distribution of gaseous components during catalytic reactions, resulting in large errors in reactor scale-up design and an inability to achieve stable simulations from the microscopic to the macroscopic level.

⚗Method used

By employing a multi-scale simulation method, we construct the micro-elemental structure and representative unit structure of porous catalysts, and combine this with fluid dynamics methods to achieve cross-level coupled simulation of the catalytic reaction process, accurately describing the spatiotemporal distribution of the internal structure of the catalyst and the flow field within the reactor bed.

🎯Benefits of technology

It provides precise support for catalyst optimization design and reactor scale-up design, improves the accuracy and stability of simulation, and enables redesign based on actual conditions.

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Abstract

The application provides a multi-scale simulation method of a catalytic reaction process, comprising the following steps: (1) constructing a micro-element structure; (2) establishing a calculation model of a physical and chemical reaction system in the micro-element structure; (3) simulating and obtaining reaction kinetics parameters of the micro-element structure; (4) constructing a representative unit structure; (5) establishing a calculation model of a physical and chemical reaction system in the representative unit structure; (6) simulating and obtaining reaction kinetics parameters of the representative unit structure; (7) establishing and solving diffusion-reaction equations of a single catalyst particle; (8) establishing a reactor model and realizing real-time coupling calculation of reaction-diffusion-flow on the single catalyst particle; and (9) obtaining target performance parameters. The multi-scale simulation method accurately describes the internal structure of the catalyst and the space-time distribution of gas phase components in the catalyst and the space-time distribution of a flow field in a reactor bed layer, and effectively serves catalyst optimization design and reactor scale-up design.
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