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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 37: Focus Session: Interactions Between Water and Cellulose II
CPP 37.3: Talk
Thursday, March 20, 2025, 17:00–17:15, H34
Structure and dynamics of water adsorbed to amorphous cellulose: a comparison of experimental and simulated neutron scattering data — •Veronika Reich1, Martin Müller1, 2, 3, and Sebastian Busch1 — 1German Engineering Materials Science Centre (GEMS) at Heinz Maier-Leibnitz Zentrum (MLZ), Helmholtz-Zentrum hereon GmbH, Garching, Germany — 2Institute of Materials Physics, Helmholtz-Zentrum hereon GmbH, Geesthacht, Germany — 3Institut für Experimentelle und Angewandte Physik, Christian-Albrechts-Universität zu Kiel, Kiel
Neutron scattering experiments provide valuable insights into the nanoscopic properties of matter, a scale that is also accessible through Molecular Dynamics (MD) simulations. If the simulations reproduce the experiments, they can give greater insight into the material properties on the nanoscopic scale than traditional data analysis methods. In our work we establish a connection between published experimental data about water absorbed to amorphous cellulose from neutron experiments [1] and MD simulations. Special focus was put on the comparison of the structure factor of non-crystalline water and the dynamics as a function of temperature. The MD simulations were designed to be close to the experimental data from literature to achieve a meaningful comparison.
[1]Czihak, Christoph: Cellulose: Structure and dynamics of a naturally occurring composite material as investigated by inelastic neutron scattering, PhD thesis in material science, University of Vienna (Austria) and Institute Laue-Langevin (France), 2000
Keywords: molecular dynamics simulation; neutron scattering; water