Heating is essential in various biomass pre-treatments and thermal conversion processes. It is of practical significance to study the characteristics of cellulose-lignin and lignin-lignin interactions at different temperatures to explore the essence of biomass component separation and further optimize the pre-treatment and utilization processes. Molecular dynamics (MD) simulations were conducted for the cellulose-lignin complex at three different temperatures. Relationships between the temperatures and the distinct interaction characters were investigated during the dynamics processes, including the distribution of lignin molecules on the cellulose surface, lignin self-aggregations, and solvation properties of different cellulose surfaces. The simulations indicate that the lignin-cellulose interactions at different temperatures are mainly influenced by two factors, i.e. the degree of the cellulose surface solvation and that of lignin self-aggregation. The current work contributes to clarifying the essence of heating on biomass compositions and may inspire more cost-effective separation technologies.

在各种生物质预处理和热转化过程中，加热是必不可少的。研究不同温度下纤维素-木质素和木质素-木质素相互作用的特性，对探索生物质组分分离的本质，进一步优化预处理和利用工艺具有现实意义。在三个不同温度下对纤维素-木质素复合物进行分子动力学 (MD) 模拟。在动力学过程中研究了温度与不同相互作用特征之间的关系，包括木质素分子在纤维素表面的分布、木质素自聚集以及不同纤维素表面的溶剂化特性。即。纤维素表面溶剂化程度和木质素自聚集程度。目前的工作有助于阐明加热对生物质成分的本质，并可能激发更具成本效益的分离技术。