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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 21: Poster II

CPP 21.28: Poster

Dienstag, 19. März 2024, 18:00–20:00, Poster E

Understanding Cellulose-Hemicellulose interactions by molecular dynamics simulation — •Hanieh Mianehrow¹, Yu Ogawa², Jakob Wohlert³, and Silvia Vignolini¹ — ¹Max Planck Institute of Colloids and Interfaces, Potsdam Science Park, Am Mühlenberg 1, 14476 Potsdam — ²University Grenoble Alpes, CNRS, CERMAV, 38000 Grenoble, France — ³Department of Fibre and Polymer Technology, Wallenberg Wood Science Center, KTH Royal Institute of Technology, Teknikringen 56, 100 44 Stockholm, Sweden

Structural coloration in plants, achieved through the arrangement of cellulose microfibrils into helicoidal architectures within the cell wall, is a widespread strategy observed in various plant species. However, the mechanism of such organization is not well-understood. This work focuses on studying interactions between cellulose and hemicelluloses, specifically xylan, using molecular dynamics (MD) simulations. Three model xylan chains with different substitution patterns are created, and the extent of their interactions with the cellulose surface is studied by MD simulation. In addition, the conformation of each xylan chain in the presence of cellulose is also investigated. This helps to understand the effect of the substitution pattern on xylan-cellulose interaction. Results show that the substitution pattern of xylan affects the extent of adhesion between xylan and cellulose and the conformation of xylan on cellulose. This could help explain the origin of structural coloration in some plants.

Keywords: Structural coloration; MD simulation; cellulose-hemicellulose interaction; bio-based materials; bio-inspired materials