SUPR
Hierarchical effects of water in cellulosic systems using MD
Dnr:

NAISS 2025/22-1121

Type:

NAISS Small Compute

Principal Investigator:

Nil Tabudlong Jonasson

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2025-09-01

End Date:

2026-09-01

Primary Classification:

20503: Paper, Pulp and Fiber Technology

Webpage:

Allocation

Abstract

Producing advanced and high-performance materials from cellulose fibres is of growing industrial interest for its sustainable and renewable nature. The effect of water and moisture on these materials is thus an important aspect of many applications, including food packaging, wood composites and electrical insulation. Materials made from cellulose fibres are hierarchical materials, meaning they have structure at different size levels which affects their properties. On the atomic scale there is the fibre cell wall in which a network of cellulose fibrils are intertwined. The structure on this length scale is important in how water and moisture affect the material, particularly below the fibre saturation point. This project aims to utlize molecular dynamics (MD) simulations to study the behaviour of cellulosic systems with water, such as transport diffusion and structural changes, at the atomic level to help better understand these materials. The project is in collaboration with Hitachi Energy, NEXT (NEutron and X-ray science for industrial Technology transitions) at KTH and Uppsala University. A key application connected to this work is the drying process of transformer cellulose. Experimental work is also planned to complement the models and simulations.