SUPR
MD simulations of lignin transport and adhesion in cellulose nanopores
Dnr:

NAISS 2025/22-999

Type:

NAISS Small Compute

Principal Investigator:

Nicolas Pistenon

Affiliation:

Uppsala universitet

Start Date:

2025-08-21

End Date:

2026-03-01

Primary Classification:

10403: Materials Chemistry

Webpage:

Allocation

Abstract

The goal of the research project is to explore lignin transport in the context of Kraft delignification with a focus on the effect of adhesion to cellulose. The removal of lignin from the cellulosic backbone is an important step ensuring the brightness and physical properties of the pulp. In the Kraft process, this is achieved by soaking and cooking wood chips in white liquor, followed by washing and bleaching stages. Lignin is a polymer that has to be broken down before being transported out of the wood chip. The focus of the current study is therefore the interaction and possible adhesion of lignin to cellulose nanopores in the early stages of delignification. This adhesion will significantly affect the effective diffusion of lignin nanoparticles and will have to be accounted for in larger scale simulations.