Multi-scale modeling of the delignification kinetics during kraft cooking

Why is this important/Goals:

This project aims to develop a multi-scale model, based on atomistic models of lignin, cooking chemicals and fiber wall components and subsequently connected to a macroscopic mass transport model to describe the delignification process within kraft cooking.

Methods we use:

Molecular dynamics (MD) simulations using Gromacs simulation package.

Mass transport model within a microstructure using multi-physics engineering simulation software.

Expected results and scientific impact:

By building a model that accounts for phenomena at both atomistic and microstructure level, this project aims to provide important understanding of the entire delignification process. This understanding will be useful in order to optimize the kraft cooking process with respect to resource efficiency.

Project partners:

Uppsala University, Chalmers, KTH, Stora Enso, Södra, Valmet, Holmen, Billerud
Atomistic model of lignin fragment in water.




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