Wood–Moisture Relationships Studied with Molecular Simulations: Methodological Guidelines

Chen, Mingyang; Zhang, Chi; Shomali, Ali; Coasne, Benoît; Carmeliet, Jan; Derome, Dominique

doi:10.3390/f10080628

Cited by 26 publications

(19 citation statements)

References 116 publications

(143 reference statements)

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“…Additionally, it will be useful for molecular-scale engineering of woody biomass to optimize it for specific uses. Some methodological guidelines for using molecular simulations for studying wood-water relationships are also discussed by Chen et al [180].…”

Section: Modeling Work To Study Diffusion Of Water and Chemicalsmentioning

confidence: 99%

Effects of Moisture on Diffusion in Unmodified Wood Cell Walls: A Phenomenological Polymer Science Approach

Jakes

Hunt

Zelinka

et al. 2019

Forests

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Despite the importance of cell wall diffusion to nearly all aspects of wood utilization, diffusion mechanisms and the detailed effects of moisture remain poorly understood. In this perspective, we introduce and employ approaches established in polymer science to develop a phenomenological framework for understanding the effects of moisture on diffusion in unmodified wood cell walls. The premise for applying this polymer-science-based approach to wood is that wood polymers (cellulose, hemicelluloses, and lignin) behave like typical solid polymers. Therefore, the movement of chemicals through wood cell walls is a diffusion process through a solid polymer, which is in contrast to previous assertions that transport of some chemicals occurs via aqueous pathways in the cell wall layers. Diffusion in polymers depends on the interrelations between free volume in the polymer matrix, molecular motions of the polymer, diffusant dimensions, and solubility of the diffusant in the polymer matrix. Because diffusion strongly depends on whether a polymer is in a rigid glassy state or soft rubbery state, it is important to understand glass transitions in the amorphous wood polymers. Through a review and analysis of available literature, we conclude that in wood both lignin and the amorphous polysaccharides very likely have glass transitions. After developing and presenting this polymer-science-based perspective of diffusion through unmodified wood cell walls, suggested directions for future research are discussed. A key consideration is that a large difference between diffusion through wood polymers and typical polymers is the high swelling pressures that can develop in unmodified wood cell walls. This pressure likely arises from the hierarchical structure of wood and should be taken into consideration in the development of predictive models for diffusion in unmodified wood cell walls.

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Section: Modeling Work To Study Diffusion Of Water and Chemicalsmentioning

confidence: 99%

Effects of Moisture on Diffusion in Unmodified Wood Cell Walls: A Phenomenological Polymer Science Approach

Jakes

Hunt

Zelinka

et al. 2019

Forests

View full text Add to dashboard Cite

show abstract

“…Although these studies have provided useful insights, they lack the structural complexity inherent in the wood polymers inside of cell walls. Traditional MD or Grand Canonical Monte Carlo (GCMC) simulations are unable to directly probe the effects of swelling; thus, hybrid MD/GCMC methods are more suitable for this research [72]. Nevertheless, using hybrid methods is much more time consuming to investigate a typical system, comprised of 10 3 to 10 5 atoms, even for relatively short times (10 to 100 ns).…”

Section: Molecular Scalementioning

confidence: 99%

Wood Moisture-Induced Swelling at the Cellular Scale—Ab Intra

Arzola-Villegas

Lakes

Plaza

et al. 2019

Forests

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Wood, a complex hierarchical material, continues to be widely used as a resource to meet humankind’s material needs, in addition to providing inspiration for the development of new biomimetic materials. However, for wood to meet its full potential, researchers must overcome the challenge of understanding its fundamental moisture-related properties across its many levels of hierarchy spanning from the molecular scale up to the bulk wood level. In this perspective, a review of recent research on wood moisture-induced swelling and shrinking is presented from the molecular level to the cellular scale. Numerous aspects of swelling and shrinking in wood remain poorly understood, sub-cellular phenomena in particular, because it can be difficult to study them experimentally. Here, we discuss recent research endeavors at each of the relevant length scales, including the molecular, cellulose elementary fibril, secondary cell wall layer nanostructure, cell wall, cell, and cellular levels. At each length scale, we provide a discussion on the current knowledge and suggestions for future research. The potential impacts of moisture-induced swelling pressures on experimental observations of swelling and shrinking in wood at different length scales are also recognized and discussed.

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“…In most of this study, interactions between the structure of the pore and the fluid have been neglected. But cellulose-based materials swell when their internal water content is increased due to the interaction between water and the hydroxyl groups of the cellulose [54]. Reported values of swelling for cotton corrected for lumen area are about 31-33 % [55].…”

Section: Discussionmentioning

confidence: 99%

A multi-scale model for fluid transport through a bio-inspired passive valve

Gravelle

Dumais

2020

The Journal of Chemical Physics

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Tillandsia landbeckii is a rootless plant thriving in the hyper-arid Atacama Desert of Chile. These plants use unique cellulose-based microscopic structures called trichomes to collect fresh water from coastal fog. The trichomes rely on a passive mechanism to maintain an asymmetrical transport of water: they allow for the fast absorption of liquid water deposited by sporadic fog events while preventing evaporation during extended drought periods. Inspired by the trichome’s design, we study fluid transport through a micrometric valve. Combining Grand Canonical Monte Carlo with Non-Equilibrium Molecular Dynamics simulations, we first analyze the adsorption and transport of a fluid through a single nanopore at different chemical potentials. We then scale up the atomic results using a lattice approach, and simulate the transport at the micrometric scale. Results obtained for a model Lennard-Jones fluid and TIP4P/2005 water were compared, allowing us to identify the key physical parameters for achieving a passive hydraulic valve. Our results show that the difference in transport properties of water vapor and liquid water within the cellulose layer is the basis for the ability of the Tillandsia trichome to function as a water valve. Finally, we predict a critical pore dimension above which the cellulose layer can form an efficient valve.

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Wood–Moisture Relationships Studied with Molecular Simulations: Methodological Guidelines

Cited by 26 publications

References 116 publications

Effects of Moisture on Diffusion in Unmodified Wood Cell Walls: A Phenomenological Polymer Science Approach

Effects of Moisture on Diffusion in Unmodified Wood Cell Walls: A Phenomenological Polymer Science Approach

Wood Moisture-Induced Swelling at the Cellular Scale—Ab Intra

A multi-scale model for fluid transport through a bio-inspired passive valve

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