SASAMIS: Simulation-assisted scattering analysis of moisture-induced swelling in microfibril bundles
- Jukka Hassinen
- May 5, 2023
- 2 min read
Updated: Sep 28, 2023
SASAMIS couples state-of-the-art molecular simulations with tailored X-ray scattering measurements to study the water interactions of cellulose microfibril bundles and lignin domains within spruce secondary cell walls. The approach provides fundamental information on the cell wall nanostructure and the moisture behaviour of its polymeric components. The generated knowledge will help us understand the water interactions of native wood, and eventually exploit them in technological applications. This will lead to more efficient utilization of the unique properties of wood and other lignocellulosic raw materials. The new capabilities in simulation-assisted scattering analysis will strengthen the leadership of the FinnCERES community in the field of biomass structural characterisation.
Main results
Clear methodological advance in studying nanoscale effects in wood
Our unique combination of experimental and computational research provides detailed information on the effects of moisture on the nanoscale building blocks of wood fiber walls.
Our up-to-date model of microfibril bundles allows transferring from a conceptual picture to a quantitative description of the moisture behavior of wood cell walls.
The approach is not limited to moisture behavior of wood but can be adapted to various cellulosic nanomaterials and for studies including mechanical stresses, mechanosorption, sorption hysteresis, and irreversible effects of drying.
Publications (see also the list at the end of the page)
Penttilä, P.A., Paajanen, A., and Ketoja, J.A. Combining scattering analysis and atomistic simulation of wood-water interactions, Carbohydrate Polymers, 251, 117064 (2021). https://doi.org/10.1016/j.carbpol.2020.117064.
Zitting, A., Paajanen, A., Rautkari, L., and Penttilä, P.A. Deswelling of microfibril bundles in drying wood studied by small-angle neutron scattering and molecular dynamics. Cellulose, 28, 10765–10776 (2021). https://doi.org/10.1007/s10570-021-04204-y
Paajanen, A., Zitting, A., Rautkari, L., Ketoja, J.A., and Penttilä, P.A. Nanoscale Mechanism of Moisture-Induced Swelling in Wood Microfibril Bundles. Nano Letters, 22, 13, 5143–5150 (2022). https://doi.org/10.1021/acs.nanolett.2c00822
Reyes, G., King, A.W.T., Koso, T.V., Penttilä, P.A., Kosonen, H., and Rojas, O.J. Cellulose dissolution and gelation in NaOH(aq) under controlled CO2 atmosphere: supramolecular structure and flow properties. Green Chemistry, 24, 8029-8035 (2022). https://doi.org/10.1039/D2GC02916B
Zitting, A., Paajanen, A. and Penttilä, P.A. Impact of hemicelluloses and crystal size on X-ray scattering from atomistic models of cellulose microfibrils. Cellulose, 30, 8107–8126 (2023). https://doi.org/10.1007/s10570-023-05357-8
Maloney, T., Phiri, J., Zitting, A., Paajanen, A., Penttilä, P. and Ceccherini, S. Deaggregation of cellulose macrofibrils and its effect on bound water. Carbohydrate Polymers, 319, 121166 (2023). https://doi.org/10.1016/j.carbpol.2023.121166
