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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 34: Focus Session: Interactions Between Water and Cellulose I
CPP 34.3: Vortrag
Donnerstag, 20. März 2025, 15:45–16:00, H34
A simulation study of the structure and mechanical properties of cellulose and callose hydrogels — •Robinson Cortes-Huerto1, Nancy C. Forero-Martinez2, and Pietro Ballone1 — 1Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, DE — 2Institut für Physik, Johannes Gutenberg-Universität, Staudinger 9, 55128 Mainz, DE
The cell wall of plants is a complex, self-organized and continuously evolving structure playing important roles in the life cycle of individual cells and the plant as a whole. It consists primarily of cellulose, which is the main responsible for its mechanical properties. Under environmental stress, a crucial role is played by callose, a polysaccharide closely related to cellulose and a minority component of the cell wall. A recent study (Plant Signal. Behav. 2019, 14, e1548878) suggested that the enhancement of mechanical properties by callose is due to its ability to order neighbouring water molecules, giving origin to solid-like water-callose domains. This hypothesis is tested by atomistic MD simulations using models representing cellulose and callose hydrogels. The results highlight systematic differences in the coordination and H-bonding of callose and cellulose by water, reflected in different dynamical properties of water in callose or cellulose hydrogels, partly validating the hypothesis. However, mechanical properties, characterized by the Young’s modulus of the polysaccharide / water gels, are the same in callose/ and cellulose/water samples, suggesting that callose’s ability to link cellulose nanofibres into networks is the main responsible for the strengthening of the plant cell wall.
Keywords: Molecular Dynamics; Water; Cellulose & Callose; Hydrogel; Cell Wall