Cellulose-moisture interaction in wood fibres - MD simulations to support X-ray scattering

NAISS 2024/5-82


NAISS Medium Compute

Principal Investigator:

Malin Wohlert


Uppsala universitet

Start Date:


End Date:


Primary Classification:

20503: Paper, Pulp and Fiber Technology

Secondary Classification:

10403: Materials Chemistry



Cellulose, a wood polymer that is the most abundant biopolymer on earth, is widely used both in structural applications in the form of wood and wood composites, but also for production pf pulp and paper products. Its interaction with moisture continues to be an intriguing practical and scientific question. The effect moisture has on cellulose structure and properties is, still not well understood. The recent opening of the ForMAX beamline at MAXIV in Lund, a national platform for research on materials from the forest has lead to increasing activities to understand these aspects at the atomistic level, for instance by the use of small and wide angle X-ray scattering. The interpretation of such X-ray scattering data relies on reasonable assumptions of the structure at molecular scale, and a common approach is to combine X-ray scattering with atomistic models and molecular dynamics (MD) simulations. In this project, we aim to perform MD simulations at different moisture levels to support existing SWAXS data from the synchotron.