木质纤维生物质半纤维素分子模拟应用研究进展

木质纤维生物质资源是重要的可再生生物质资源，主要包含纤维素、半纤维素和木质素。半纤维素含量仅次于纤维素，是一种丰富、可再生的植物资源，其可水解制备重要化学品以及改性制备多功能材料。本文综述了生物质半纤维素分子模拟应用研究进展，从半纤维素大分子形态及其与纤维素结合方式的分子模拟研究和半纤维素制备化学品及材料的分子模拟研究2个方面进行阐述，从模拟结果可以看出半纤维素在细胞壁中与纤维素和木质素的相互作用及其本身的大分子形态对木质纤维生物质三大素的提取利用具有显著影响。分子模拟有利于理解过程机理，对反应效率的提高具有重要理论指导意义。最后对分子模拟在半纤维素研究的发展应用进行了展望，指出目前半纤维素分子模拟的空白领域，主要包括半纤维素液化生产生物油、木糖异构化生产木酮糖、半纤维素与木质素之间的结合方式以及其他的半纤维素基材料等，这些有待进一步的探索与研究。

Research Progress of Molecular Simulation Application of Biomass Hemicellulose

Biomass is important renewable resources, mainly containing cellulose, hemicellulose, and lignin. Hemicellulose is the second most abundant component in plant cell walls, and it can be hydrolyzed to prepare important chemicals and modified to prepare multifunctional materials. This article reviews the research progress of molecular simulation of biomass hemicellulose, including the molecular simulation study of the morphology of hemicellulose macromolecules and its binding mode to cellulose, and the molecular simulation research on the preparation of chemicals and materials from hemicellulose. It can be concluded that the interaction of hemicellulose with cellulose and lignin in the cell wall and its macromolecular morphology have significant influence on the extraction and utilization of cellulose, hemicellulose, and lignin. Molecular simulation is helpful to understand the process mechanism and has important theoretical guiding significance for the improvement of reaction efficiency. Finally, the development and application of molecular simulation in hemicellulose research are prospected. The blank areas of hemicellulose molecular simulation are pointed out, mainly including the production of bio-oil by hemicellulose liquefaction, xylose isomerization to produce xylulose, the binding interaction between hemicellulose and lignin, and other hemicellulose-based materials, which requires further exploration and research.