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Related Experiment Video

Updated: Feb 9, 2026

Designed for Molecular Recycling: A Lignin-Derived Semi-aromatic Biobased Polymer

Designed for Molecular Recycling: A Lignin-Derived Semi-aromatic Biobased Polymer

Published on: November 30, 2020

Molecular Modelling for Reactor Design.

Frerich J Keil¹

¹Department of Chemical Engineering, Hamburg University of Technology, D-21073 Hamburg, Germany;

Annual Review of Chemical and Biomolecular Engineering

|June 8, 2018

Summary

This summary is machine-generated.

Molecular-level chemical reactor modeling is now possible using multiscale approaches. These methods combine quantum mechanics, molecular simulations, and continuum equations for advanced catalysis research.

Keywords:

chemical reactor heterogeneous catalysis molecular modelling multiscale modelling

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Area of Science:

Chemical Engineering
Computational Chemistry
Materials Science

Background:

Molecular-level insights are increasingly used for chemical reactor modeling.
Multiscale models now integrate elementary reaction steps, microkinetics, pore structures, adsorption, and diffusion.

Purpose of the Study:

To present recent developments in multiscale modeling approaches for chemical reactors.
To showcase applications in heterogeneous catalysis and related fields.

Main Methods:

Quantum mechanical (QM) methods, including time-dependent QM.
Molecular simulations like Monte Carlo and molecular dynamics.
Continuum equations, force field generation, and pore modeling.

Main Results:

Advancements in calculating van der Waals forces and automatic reaction scheme setup.
Demonstrated applications in metal-support interactions, pore geometry effects, and noncovalent bonding.
Exploration of reaction dynamics, nanoparticle restructuring, electrocatalysis, and solvent effects.

Conclusions:

Multiscale modeling provides a powerful framework for understanding complex catalytic processes.
These integrated approaches are crucial for designing next-generation catalysts and reactors.