Water sorption hysteresis in wood: III physical modeling by molecular simulation
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Jingbo Shi
und
Stavros Avramidis
Abstract
Molecular simulation has been successfully applied to sorption and hysteresis studies of various nanoporous materials, revealing underlying mechanisms that neither theoretical nor experimental approaches can achieve. In this work, the grand canonical Monte Carlo approach is used in a simplified wood-water system to simulate sorption isotherms and hysteresis at 25°C and 40°C. Wood is represented by a cell wall model composed of a solid substance and evenly distributed independent cylindrical nanopores with diameters in the range of 0.6–2.2 nm. Polysaccharides and lignin pore-wall compositions are considered. Hydroxyl groups are modeled as negative energy pits attached to walls and water is represented by the extended simple point charge model. Capillary condensation in the wide hygroscopic range and metastable states are well demonstrated in the simulations, thus supporting the independent domain model discussed in the first paper of this series. The size of simulated hysteresis loops increases with pore size, less hydrophilic lignin composition and reduced temperature. The trends shown by the model are consistent with experimental findings. The larger hysteresis can be explained by more metastable states due to weaker wall-water interaction or smaller thermal fluctuation.
Acknowledgments
The authors thank Dr. Aleksey Vishnyakov for sharing the molecular simulation source code and Compute Canada for providing the computational resources. This work was funded by an NSERC Discovery grant RGPIN-2016-04325.
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©2017 Walter de Gruyter GmbH, Berlin/Boston
Artikel in diesem Heft
- Frontmatter
- Original Articles
- Enzymatic grafting of kraft lignin as a wood bio-protection strategy. Part 1: factors affecting the process
- Enzymatic grafting of kraft lignin as a wood bio-protection strategy. Part 2: effectiveness against wood destroying basidiomycetes. Effect of copper entrapment
- Isolation and characterization of triterpenoids from the stem barks of Pinus massoniana
- Radial distribution of monomeric, dimeric and trimeric norlignans and their polymerization in Cryptomeria japonica heartwood
- Influence of length and sensor positioning on acoustic time-of-flight (ToF) measurement in structural timber
- Calcium phosphate bonded wood and fiber composite panels: production and optimization of panel properties
- Water sorption hysteresis in wood: III physical modeling by molecular simulation
- Characteristics of carbon nanofibers produced from lignin/polyacrylonitrile (PAN)/kraft lignin-g-PAN copolymer blends electrospun nanofibers
- Chiral ionic liquids with a (−)-menthol component as wood preservatives
- Performance of waterborne copper/organic wood preservatives in an AWPA E14 soft-rot laboratory soil bed test using modified soil
- Erratum
- Erratum to: Water sorption hysteresis in wood: II mathematical modeling – functions beyond data fitting
Artikel in diesem Heft
- Frontmatter
- Original Articles
- Enzymatic grafting of kraft lignin as a wood bio-protection strategy. Part 1: factors affecting the process
- Enzymatic grafting of kraft lignin as a wood bio-protection strategy. Part 2: effectiveness against wood destroying basidiomycetes. Effect of copper entrapment
- Isolation and characterization of triterpenoids from the stem barks of Pinus massoniana
- Radial distribution of monomeric, dimeric and trimeric norlignans and their polymerization in Cryptomeria japonica heartwood
- Influence of length and sensor positioning on acoustic time-of-flight (ToF) measurement in structural timber
- Calcium phosphate bonded wood and fiber composite panels: production and optimization of panel properties
- Water sorption hysteresis in wood: III physical modeling by molecular simulation
- Characteristics of carbon nanofibers produced from lignin/polyacrylonitrile (PAN)/kraft lignin-g-PAN copolymer blends electrospun nanofibers
- Chiral ionic liquids with a (−)-menthol component as wood preservatives
- Performance of waterborne copper/organic wood preservatives in an AWPA E14 soft-rot laboratory soil bed test using modified soil
- Erratum
- Erratum to: Water sorption hysteresis in wood: II mathematical modeling – functions beyond data fitting
