Session-taxonomy: 14. Modelling and simulation of wood-based materials

14.7 A Comparative Study on the Microscopic Mechanisms of Cellulose Dissolution by Sodium Hydroxide and Benzyltrimethyl Ammonium Hydroxide

Dissolving cellulose is crucial for sustainable materials development. Aqueous alkaline solutions offer economic and potential environmental advantages, but a deep understanding of their dissolution mechanism is needed for designing efficient, green technologies. Previous work often focused on hydrogen bond disruption, neglecting specific ionic roles. This study elucidates the critical functions of anionic hydroxide deprotonation, cation […]

14.Keynote – Structures and diffraction patterns for cellulose I beta unit cells with different dimensions, optimized with DFT-3D

Diffraction indicates varied cellulose Iβ unit cell dimensions. Reasons include relatively weak van der Waals forces along the unit cell a-axis and varying crystallite dimensions. Although a crystal structure is available for large-crystal tunicate cellulose , there is less information about commercial cellulose structures with smaller crystallites. This is a problem for application of the […]

14.Invited – A hierarchical multiscale modeling framework for wood-based materials

Wood-based materials encompass a broad range of products, including engineered wood, pulp and paper products as well as biocomposites derived from cellulose. These materials are attractive in many ways but the predictability of their properties is obstructed by their complex and hierarchical material structure with features on several length scales that affect the properties, for […]

14.1 Molecular modelling of lignin behavior in fiber walls

Lignin is a major component of wood cell walls, and as such, contributes to the properties of pulp fibers and fiber materials. Despite the natural abundance of lignins, their structure-function relationships remain rather poorly understood. This is both due to the chemical heterogeneity of lignins and the difficulty of isolating them without altering their structure. […]

14.5 Molecular modelling approach to fiber hornification: from microfibrils to mesopore

Understanding the effects of drying, thermal and chemical treatments on the fiber wall nanostructure would have a significant impact on the development of tailored fiber materials. In our ongoing research, we use spectroscopy, scattering and thermoporosimetry techniques to systematically study the property and ultrastructure changes in pulp fibers upon such treatments. Particular focus is on […]

14.2 Molecular Insights into Xylan-Cellulose Interactions: The Role of Substitution Patterns in Adhesion

A widespread strategy for producing structural coloration in plants involves arranging cellulose microfibrils in the cell wall into a helicoidal architecture. However, the mechanism underlying this organization is not well understood. This work focuses on studying the interactions between cellulose nanofibrils and hemicelluloses, specifically xylan, using molecular dynamics (MD) simulations. The main objective is to […]

14.3 Deciphering the Mechanistic Roles of Inter- and Intramolecular Hydrogen Bonds in the Mechanical Properties of Plant Cellulose

Cellulose, as the primary structural component of plant cell walls, plays a crucial role in maintaining plant morphology and supporting growth processes. It is recognized as the natural polymer material with the highest modulus in nature. Owing to its renewability, multi-scale structural hierarchy, and exceptional mechanical properties, cellulose has become a widely utilized natural material. […]

14.4 Molecular origin of twist of native cellulose

The longitudinal twist represents an intrinsic morphological characteristic of native cellulose microfibrils, which was generated during the isolation and drying processes. The molecular underpinnings of the right-handed chirality exhibited by this twist have been extensively investigated through molecular dynamics simulations and density functional theory calculations. Various mechanisms have been proposed to explain this phenomenon, with […]