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 […]
P14.1 – Modelling the state of moisture and drying effects in cellulose materials
Drying is a critical step during the processing of cellulosic materials, but despite that, molecular scale structural changes during this process are not yet fully understood. Water will remain present even in seemingly completely dry materials, sorbed to specific sorption sites inside of pores[1]. It has previously been shown that the presence of water on […]
P14.2 – Molecular Insights into Ethylcellulose: Substitution Effects on Polymer Properties and Chain Mobility
Ethylcellulose (EC), a widely used polymer for controlled drug release, consists of a cellulose backbone with hydroxyl groups substituted by ethyl groups. In these molecular dynamics simulations, we demonstrate that an increasing number of ethyl groups along the cellulose chains reduces the number of hydrogen bonds. Concurrently, a higher degree of substitution increases the glass […]
P14.3 – Position-dependent contribution of H-bond to mechanical properties native cellulose
Plants sustain itself with slender stems upright to reach sometimes over 100 meter height. To support its own weight, plant cell wall makes nanocomposite material composed of densely packed crystalline cellulose as tensile resistant element, whose estimated Young’s modulus (150 GPa) is the highest among all biomolecules. A historical common-sense assertion considers that the particular […]
P14.4 – Relationship between Nanocellulose Surface Charge Density and its Emulsifying Performance
Nanocellulose-stabilized Pickering emulsions have emerged as a promising alternative to conventional surfactant-based emulsions due to their superior stability, biocompatibility, and environmental sustainability. These emulsions have vast potential in food, cosmetics, and pharmaceuticals. Among the key factors influencing their emulsifying performance, the surface charge density of nanocellulose plays a critical role in determining their emulsifying capacity. […]
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.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 […]
14.6 Free energy of solvation simulations enlightening thermodynamics behind lignin solubility
A key property in all lignin valorization processes is the solubility of lignin in different solvents. Therefore, understanding the fundamentals, i.e. the solubility mechanisms from a physicochemical point of view at the atomistic level, is of great importance. Solubility is related to the free energy of solvation, which is a sum of changes in enthalpy […]
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 […]
