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On the Experimental Assessment of the Molecular-Scale Interactions between Wood and Water
Open AccessArticle

Wood–Moisture Relationships Studied with Molecular Simulations: Methodological Guidelines

1
Chair of Building Physics, ETH Zurich, 8092 Zurich, Switzerland
2
Laboratory for Multiscale Studies in Building Physics, Swiss Federal Laboratories for Materials Science and Technology, 8600 Dubendorf, Switzerland
3
LiPhy, Université Grenoble Alpes, CNRS, 38058 Grenoble, France
*
Author to whom correspondence should be addressed.
Forests 2019, 10(8), 628; https://doi.org/10.3390/f10080628
Received: 18 June 2019 / Revised: 14 July 2019 / Accepted: 24 July 2019 / Published: 26 July 2019
(This article belongs to the Special Issue Wood-Moisture Relations)
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Abstract

This paper aims at providing a methodological framework for investigating wood polymers using atomistic modeling, namely, molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulations. Atomistic simulations are used to mimic water adsorption and desorption in amorphous polymers, make observations on swelling, mechanical softening, and on hysteresis. This hygromechanical behavior, as observed in particular from the breaking and reforming of hydrogen bonds, is related to the behavior of more complex polymeric composites. Wood is a hierarchical material, where the origin of wood-moisture relationships lies at the nanoporous material scale. As water molecules are adsorbed into the hydrophilic matrix in the cell walls, the induced fluid–solid interaction forces result in swelling of these cell walls. The interaction of the composite polymeric material, that is the layer S2 of the wood cell wall, with water is known to rearrange its internal material structure, which makes it moisture sensitive, influencing its physical properties. In-depth studies of the coupled effects of water sorption on hygric and mechanical properties of different polymeric components can be performed with atomistic modeling. The paper covers the main components of knowledge and good practice for such simulations. View Full-Text
Keywords: wood; moisture; molecular dynamics; Monte Carlo simulations; S2 layer; upscaling; hygromechanical wood; moisture; molecular dynamics; Monte Carlo simulations; S2 layer; upscaling; hygromechanical
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Chen, M.; Zhang, C.; Shomali, A.; Coasne, B.; Carmeliet, J.; Derome, D. Wood–Moisture Relationships Studied with Molecular Simulations: Methodological Guidelines. Forests 2019, 10, 628.

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