【摘要】 综述了分子模拟技术在木质纤维素资源化利用中的研究进展，重点探讨了其在纤维素、半纤维素和木质素3大组分溶解与转化行为机理研究中的应用。研究表明，分子模拟可从原子与电子层面解析组分间氢键网络、π-π堆积、范德华力等非键相互作用，阐明离子液体等溶剂中阴阳离子协同作用机制，揭示催化反应路径与能垒，并阐释热解过程中产物形成规律。然而，该领域仍面临生物质结构建模复杂性、力场精度不足以及模拟条件与实验环境存在差距等挑战。未来研究需通过多尺度模拟融合、力场优化及实验模拟协同等途径，提升对木质纤维素转化过程的预测与调控能力，为推动生物质高值化利用提供理论支撑。更多还原

【Abstract】 This paper reviews the research progress of molecular simulation technology in the resource utilization of lignocellulose,with a focus on its application in the study of dissolution and transformation mechanisms of the three major components: cellulose,hemicellulose, and lignin. Studies have shown that molecular simulation can analyze the non-bonding interactions such as hydrogen bond networks, π-π stacking, and van der Waals forces at the atomic and electronic levels, clarify the synergistic mechanism of cations and anions in ionic liquids and other solvents, reveal the catalytic reaction pathways and energy barriers, and explain the formation rules of products during pyrolysis. However, this field still faces challenges such as the complexity of biomass structure modeling,insufficient accuracy of force fields, and the gap between simulation conditions and experimental environments. Future research needs to enhance the prediction and regulation capabilities of lignocellulose transformation processes through approaches such as multi-scale simulation integration, force field optimization, and experimental-simulation collaboration, providing theoretical support for promoting the high-value utilization of biomass.更多还原