Nanopore-Level Wood-Water Interactions—A Molecular Simulation Study
Nanopore-Level Wood-Water Interactions—A Molecular Simulation Study
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DOI：
10.14288/1.0396398
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发表时间：
2021-03
期刊：
影响因子：
2.9
通讯作者：
Jingbo Shi;S. Avramidis
中科院分区：
文献类型：
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作者：
Jingbo Shi;S. Avramidis
纳米尺度的木-水相互作用强度、可吸附位置和细胞壁孔径是影响木材吸水和滞回现象的重要因素。在这项工作中，使用基于细胞壁孔隙模型的分子模拟对这些因素进行了定量研究，该模型先前由作者开发。具体而言，墙-水相互作用强度、吸附位点网络（包括它们的数量、相互作用范围、强度和空间分布）设置为一系列理论值作为模拟输入参数。结果表明，大多数参数对吸附等温线和滞回率都有显著影响。当木-水相互作用和吸附部位强度设置在不切实际的高值时，在模拟孔隙表面观察到水单层和水团。此外，多元线性回归模型表明，木-水相互作用和吸附位置参数耦合决定了吸附等温线，但不影响滞回。
The nanoscale wood-water interaction strength, accessible sorption sites, and cell wall pore sizes are important factors that drive water sorption and the hysteresis phenomenon in wood. In this work, these factors were quantitatively studied using molecular simulations based on a cell wall pore model, previously developed by the authors. Specifically, the wall-water interaction strength, the sorption sites network including their number, interaction range, strength, and spatial distributions were set at a series of theoretical values as simulation input parameters. The results revealed that most of the investigated parameters significantly affected both sorption isotherms and hysteresis. Water monolayers and clusters were observed on the simulated pore surface when the wood-water interaction and sorption site strength were set at unrealistically high values. Furthermore, multiple linear regression models suggested that wood-water interaction and sorption site parameters were coupled in determining sorption isotherms, but not in determining hysteresis.