基于分子动力学模拟的木材细胞壁与水分相互作用研究进展  

Progresses on Interaction BetweenWood CellWall andWater Promoted by Molecular Dynamics Simulation

作　　者：徐佳佳[1] 李京予 张润华 马尔妮[1] Jiajia Xu;Jingyu Li;Runhua Zhang;Erni Ma(School of Materials Science and Technology,Beijing Forestry University,Beijing 100083,China)

机构地区：[1]北京林业大学材料科学与技术学院,北京100083

出　　处：《高分子材料科学与工程》2024年第8期165-173,共9页Polymer Materials Science & Engineering

基　　金：十四五国家重点研发计划课题(2023YFD2200501)。

摘　　要：木材是一种典型的天然高分子材料,在分子尺度上解读水分对木材微纳结构的影响,是木材中水分研究的重难点。文中概述了分子动力学模拟的一般过程,重点介绍了近年来分子动力学模拟在木材-水分的研究领域中,对细胞壁化学组分纤维素、半纤维素、木质素与水分相互作用以及细胞壁各组分之间的界面与水分相互作用等方面的最新研究进展,最后提出了相关的现存问题,并就未来的发展方向进行展望,以期为深入揭示木材与水分的相互作用提供参考。Wood is a typical natural polymer,understanding the role of water on the micro-nanostructure of wood at molecular scale is a key and challenging topic in the field of wood-water interaction.In the paper,the general process of molecular dynamics(MD)simulation was briefly introduced.Based on this,the applications of MD simulation in the field of wood-water interaction in recent years were emphatically summarized,with the latest research progress concerning the interaction between cell wall components,including cellulose,hemicellulose,lignin and their interfaces with water,and the future perspective was also suggested to facilitate a comprehensive understanding of the interaction mechanism between wood and water.

关 键 词：木材 细胞壁 水分 相互作用 分子动力学模拟 

分 类 号：TQ351.01[化学工程]