Water sorption hysteresis in wood: III physical modeling by molecular simulation
-
Jingbo Shi
and
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.
References
Allen, M.P., Tildesley, D.J. Computer Simulation of Liquids. Oxford University Press, Oxford, 1989.10.1063/1.2810937Search in Google Scholar
Berendsen, H.J.C., Grigera, J.R., Straatsma, T.P. (1987) The missing term in effective pair potentials. J. Phys. Chem. 91:6269–6271.10.1021/j100308a038Search in Google Scholar
Chirkova, J., Andersons, B., Andersone, I. (2007) Study of the structure of wood-related biopolymers by sorption methods. Bioresources 4:1044–1057.10.15376/biores.4.3.1044-1057Search in Google Scholar
Chen, C.M., Wangaard, F.F. (1968) Wettability and the hysteresis effect in the sorption of water vapor by wood. Wood Sci. Technol. 2:177–187.10.1007/BF00350907Search in Google Scholar
Christensen, G.N., Kelsey, K.E. (1958) The sorption of water vapor by the constituents of wood: determination of sorption isotherms. Austr. J. Appl. Sci. 9:265–282.Search in Google Scholar
Cohan, L.H. (1938) Sorption hysteresis and the vapor pressure of concave surfaces. J. Am. Chem. Soc. 60:433–435.10.1021/ja01269a058Search in Google Scholar
Frenkel, D., Smit, B. Understanding Molecular Simulations: From Algorithms to Applications. Academic Press, New York, 1996.Search in Google Scholar
Gillan, M.J., Alfè, D., Michaelides, A. (2016) Perspective: how good is DFT for water? J. Chem. Phy. 144:13090.10.1063/1.4944633Search in Google Scholar PubMed
Hill, C.A.S. Wood Modification: Chemical, Thermal and Other Process. John Wiley & Sons. Ltd, England, 2006.10.1002/0470021748Search in Google Scholar
Hill, C.A.S., Norton, A., Newman, G. (2009) The water vapor sorption behavior of natural fibers. J. Appl. Polym. Sci. 112:1524–1537.10.1002/app.29725Search in Google Scholar
Jorge, M., Seaton, N.A. (2002) Molecular simulation of phase coexistence in adsorption in porous solids. Mol. Phys. 100:3803–3815.10.1080/00268970210166255Search in Google Scholar
Karniadakis, G., Beskok, A., Aluru, N. Microflows and Nanoflows: Fundamentals and Simulation. Springer Science and Business Media, Inc., NewYork, 2005.Search in Google Scholar
Kaukonen, M., Gulans, A., Havu, P., Kauppinen, E. (2012) Lennard-Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations. J. Comput. Chem. 33:652–658.10.1002/jcc.22884Search in Google Scholar PubMed
Kelsey, K.E., Clark, L.E. (1956) The heat of sorption of water by wood. Aust. J. Appl. Sci. 7:160–175.Search in Google Scholar
Kittel, C., Kroemer, H. Thermal Physics. W.H. Freeman and Company, New York, 1980.Search in Google Scholar
Kojiro, J., Miki, T., Sugimoto, H., Nakajima, M., Kanayama, K. (2010) Micropores and mesopores in the cell wall of dry wood. J. Wood Sci. 56:107–111.10.1007/s10086-009-1063-zSearch in Google Scholar
Lowell, S., Shield, J.E., Thomas, M.A., Thommes, M. Characterization of Porous Solids and Powders: Surface Area, Pore Size and Density. Kluwer Academic Publishers, Boston, 2004.10.1007/978-1-4020-2303-3Search in Google Scholar
Merakeb, S., Dubois, F., Petit, C. (2009) Modeling of the sorption hysteresis for wood. Wood Sci. Technol. 43:575–589.10.1007/s00226-009-0249-2Search in Google Scholar
Neimark, A.V., Ravikovitch, P.I. (2001) Capillary condensation in MMS and pore structure characterization. Micropor. Mesopor. Mat. 44:697–707.10.1016/S1387-1811(01)00251-7Search in Google Scholar
Panagiotopoulos, A.Z. (1987) Adsorption and capillary condensation of fluids in cylindrical pores by Monte Carlo simulation in the Gibbs ensemble. Mol. Phys. 62:701–719.10.1080/00268978700102501Search in Google Scholar
Papadopoulos, A.N. (2005) An investigation of the cell wall ultrastructure of the sapwood of then Greek wood species by means of chemical modification. Holz Roh- Werkst. 63:437–441.10.1007/s00107-005-0038-zSearch in Google Scholar
Peterson, B.K., Walton, J.P., Gubbins, K.E. (1986) Fluid behavior in narrow pores. J. Chem. Soc. Faraday Trans. 82:1789–1800.10.1039/f29868201789Search in Google Scholar
Pizzi, A., Eaton, N.J., Bariska, M. (1987a) Theoretical water sorption energies by conformational analysis. Wood Sci. Technol. 21:235–248.10.1007/BF00380199Search in Google Scholar
Pizzi, A., Bariska, M., Eaton, N.J. (1987b) Theoretical water sorption energies by conformational analysis. Part 2. Amorphous cellulose and the sorption isotherm. Wood Sci. Technol. 21:317–327.10.1007/BF00380199Search in Google Scholar
Popper, R., Niemz, P., Croptier, S. (2009) Adsorption and desorption measurements on selected exotic wood species. Analysis with the Hailwood-Horrobin model to describe the sorption hysteresis. Wood Res. 54:43–56.Search in Google Scholar
Ravikovitch, P.I., Vishnyakov, A., Neimark, A.V. (2001) Density functional theories and molecular simulations of adsorption and phase transitions in nanopores. Phys. Rev. E. 64:011602.10.1103/PhysRevE.64.011602Search in Google Scholar PubMed
Ross, S.M. Introduction to Probability Models. (10th edition), Elsevier, New York, 2010.10.1016/B978-0-12-375686-2.00007-8Search in Google Scholar
Shi, J., Avramidis, S. (2017a) Water sorption hysteresis in wood: I review and experimental patterns – geometric characteristics of scanning curves. Holzforschung 71:307–316.10.1515/hf-2016-0120Search in Google Scholar
Shi, J., Avramidis, S. (2017b) Water sorption hysteresis in wood: II mathematical modeling – functions beyond data fitting. Holzforschung 71:317–326.10.1515/hf-2016-0121Search in Google Scholar
Skaar, C. Water in Wood. Syracuse University Press, New York, 1972.Search in Google Scholar
Stone, J.E., Scallan, A.M. (1968) The effect of component removal upon the porous structure of the cell-wall of wood. Part III. A comparison between the sulphite and kraft processes. Pulp Paper Mag. Canada 69:69–74.Search in Google Scholar
Vishnyakov, A., Neimark, A.V. (2001) Studies of liquid-vapor equilibria, criticality, and spinodal transitions in nanopores by the gauge cell Monte Carlo simulation method. J. Phys. Chem. B. 105:7009–7020.10.1021/jp003994oSearch in Google Scholar
Walker, J.C.F. Primary Wood Processing: Principles and Practice. (2nd Edition). Springer, Netherland, 2006.Search in Google Scholar
Walther, J.H., Jaffe, R., Halicioglu, T., Koumoutsakos, P. (2001) Carbon nanotubes in water: structural characteristics and energetics. J. Phys. Chem. B. 105:9980–9987.10.1021/jp011344uSearch in Google Scholar
Willems, W. (2014) The water vapor sorption mechanism and its hysteresis in wood: the water/void mixture postulate. Wood Sci. Technol. 48:499–518.10.1007/s00226-014-0617-4Search in Google Scholar
©2017 Walter de Gruyter GmbH, Berlin/Boston
Articles in the same Issue
- 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
Articles in the same Issue
- 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
