Combining scattering analysis and atomistic simulation of wood-water interactions

• Published in: Carbohydrate polymers 2021-01, Vol.251, p.117064-117064, Article 117064
• Main Authors: Penttilä, Paavo A., Paajanen, Antti, Ketoja, Jukka A.
• Format: Article
• Language: English
• Subjects: Analysis; Atomistic models; Atomistic resolution; Atomistic simulation; Atomistic simulations; Bundles; Cell wall structure; Cell Walls; Cellulose; Lignocellulosic material; Moisture behavior; Neutron scattering; Scattering; Scattering analysis; Scattering pattern; Water; Water interactions; Wood; Wood nanostructure; X rays; X-ray scattering
• ISSN: 0144-8617; 1879-1344; 1879-1344
• DOI: 10.1016/j.carbpol.2020.117064

[Display omitted] •X-ray and neutron scattering display moisture-related changes in wood nanostructure.•Atomistic simulations of cellulose microfibril bundles can be compared to experiments.•We propose combining scattering methods and simulations to open avenues for research. Molecular-scale interactions between water and cellulose microfibril bundles in plant cell walls are not fully understood, despite their crucial role for many applications of plant biomass. Recent advances in X-ray and neutron scattering analysis allow more accurate interpretation of experimental data from wood cell walls. At the same time, microfibril bundles including hemicelluloses and water can be modelled at atomistic resolution. Computing scattering patterns from atomistic models enables a new, complementary approach to decipher some of the most fundamental questions at this level of the hierarchical cell wall structure. This article introduces studies related to moisture behavior of wood with small/wide-angle X-ray/neutron scattering and atomistic simulations, recent attempts to combine these two approaches, and perspectives and open questions for future research using this powerful combination. Finally, we discuss the opportunities of the combined method in relation to applications of lignocellulosic materials.