基于分子模拟研究木质素在沥青粘结剂中的微观作用机理  

Study of the lignin action micromechanism in asphalt binders based on molecular simulations

作　　者：陈洪飞 郑源泓 蔡笑昂 CHEN Hongfei;ZHENG Yuanhong;CAI Xiaoang(Zhejiang University of Technology Engineering Design Group Co.,Ltd.,Hangzhou 310000,China)

机构地区：[1]浙江工业大学工程设计集团有限公司,杭州310000

出　　处：《建筑结构》2022年第S01期1615-1620,共6页Building Structure

摘　　要：为研究木质素在沥青粘结剂的交互形式和二者内在作用机理,对基质沥青和木质素改性沥青进行分子模拟建模。该分子模型表达了不同木质素掺量下的沥青的微观结构。并在验证模型合理性的基础上,采用内聚能密度和溶解度参数研究了木质素与沥青间的相容性;采用动力学粘度表征了木质素在不同掺量下对基质沥青流动性的影响效应;采用相互作用能及其分解项分析了木质素与基质沥青间的相互作用形式和主导作用;采用径向分布函数分析了木质素对基质沥青原子排布和分子结构的影响效应。研究结果表明,木质素与基质沥青间相容性存在差异,对基质沥青的流动性影响较小,这是因为二者间受极性差距影响而产生较少的静电连接,对分子间相互作用和构型的影响较小。In order to study the interaction form of lignin in asphalt binder and the internal action mechanism of the two,molecular simulation modeling of base asphalt and lignin-modified asphalt was carried out.The molecular model expresses the microstructure of asphalt with different lignin content.Based on the validation of the model rationality,the compatibility between lignin and asphalt was investigated using cohesion energy density and solubility parameters;the kinetic viscosity was used to characterize the effect of lignin on the mobility of matrix asphalt at different admixtures;the interaction energy and its decomposition term were used to analyze the interaction form and dominant role between lignin and matrix asphalt;the radial distribution function was used to analyze the effect of lignin on matrix asphalt The effect of lignin on the atomic arrangement and molecular structure was analyzed by radial distribution function.The results show that there are differences in the compatibility between lignin and matrix asphalt,and the influence on the mobility of matrix asphalt is small,which is due to the less electrostatic connection between the two affected by the polarity gap,and the influence on the intermolecular interaction and conformation is small.

关 键 词：木质素 沥青粘结剂 分子模拟 微观机理 

分 类 号：U414[交通运输工程—道路与铁道工程]