Cellulose consolidated with polyethylene glycol: The nanoscale mechanisms revealed by hybrid Monte Carlo/molecular dynamics modeling.

Polyethylene glycol (PEG) consolidation treatment is a widely used conservation strategy for wooden culture relics. However, the consolidation mechanism of PEG is still open to interpretation. PEG-cellulose, the representative component of wood cell wall, interactions are governed by various coupled multi-scale mechanisms which require nano-scale investigation.

Nanostructure and interfacial mechanical properties of PEG/cellulose nanocomposites studied with molecular dynamics.

Our starting hypothesis is that Polyethylene glycol (PEG) can be utilized to mix with the biopolymers for consolidating fiber-reinforced composites without deteriorating their hygro-mechanical properties. The effect of PEG on the shear strength during pull-out of crystalline cellulose (CC) fiber out of an amorphous cellulose matrix is simulated with molecular dynamics. The interfacial shear stress shows a stick-slip behavior and is weakened with increasing moisture content.

Dynamic Pore Network Modeling of Imbibition in Real Porous Media with Corner Film Flow.

Wetting films can develop in the corners of pore structures during imbibition in a strongly wetting porous medium, which may significantly influence the two-phase flow dynamics. Due to the large difference in scales between main meniscus and corner film, accurate and efficient modeling of the dynamics of corner film remains elusive. In this work, we develop a novel two-pressure dynamic pore network model incorporating the interacting capillary bundle model to analyze the competition between the main meniscus and corner film flow in real porous media.

Anisotropic Deformation in a Polymer Slab Subjected to Fluid Adsorption.

Nanoporous adsorbents can mechanically swell or shrink once upon the accumulation of guest fluid molecules at their internal surfaces or in their cavities. Existing theories in this field attribute such sorption-induced swelling to a tensile force, while shrinkage is always associated with a contractive force. In this study, however, we propose that the sorption-induced deformation of a porous architecture is not solely dictated by the stress conditions but can also be largely influenced by its mechanical anisotropy.

Sorption-Deformation Interplay in Hierarchical Porous Polymeric Structures Composed of a Slit Pore in an Amorphous Matrix.

Prevailing absorbents like wood-derived porous scaffolds or polymeric aerogels are normally featured with hierarchical porous structures. In former molecular simulation studies, sorption, deformation, and coupled sorption-deformation have been studied for single-scale materials, but scarcely for materials where micropores (<2 nm) and mesopores (2-50 nm) coexist. The present work, dealing with a mesoscopic slit pore between two slabs of microporous amorphous cellulose (AC), aims at modeling sorption-deformation interplay in hierarchical porous cellulosic structures inspired by polymeric modern adsorbents.