Important results from the project
The goal was to describe delignification in pulping based on atomistic models of wood components. With these models and simulations, properties such as lignin flexibility, solubility and transport properties have been studied. A framework for multiscale simulation of the process using information transfer has been developed. The project has led to a broadened and deeper understanding at the atomistic level of lignin properties and at the cell wall level of mass transport properties in wood.
Expected long term effects
Multiscale models based on physical principles at the atomic level, combined with advanced characterization, are expected to become a natural part of the development work in the paper/pulp industry, both for resource efficiency, as part of the transition to combined extraction of both fiber and lignin, and the development of new materials. A parallel can be drawn to the pharmaceutical industry, where these models are an integrated part of the research and development work.
Approach and implementation
The project has been carried out in two steps 1) modeling of lignin in the fiber wall with a focus on diffusivity and solubility. Molecular dynamics simulations were used with Gromacs. The effect of solubility, molecular weight and chemical variability of lignin were studied. 2) modeling of mass transport in the pore system in wood chips. Here, models of the cell wall structure were used for mass transport simulations with Abaqus. Parameters from 1) were implemented in the model in 2).
The project description has been provided by the project members themselves and the text has not been looked at by our editors.
