合成材料老化与应用2025，Vol.54Issue(3)：11-14,31,5.
基于分子动力学的LLDPE改性沥青改性机理研究
Research on the Modification Mechanism of LLDPE Modified Asphalt Based on Molecular Dynamics
摘要
Abstract
A deep understanding of the intrinsic mechanism of performance of linear low-density polyethylene(LLDPE)modified asphalt can effectively promote the promotion and application of high modulus modified asphalt.The molecular dynamics software Material Studio(MS)was used to construct the model of LLDPE modified asphalt blending system,the interaction and molecular aggregation state of asphalt components were studied by using the Forcite module,the microstructure characteristics of LLDPE modified asphalt were molecularly simulated,the microstructure of each component of asphalt was analyzed in depth by modifier,and the modification mechanism of LLDPE modified asphalt was studied.The results show that the superposition structure of asphaltene molecules is due to the π-π accumulation phenomenon in the aromatic region of the benzene ring,and the slightly electron-deficient H atom on the benzene ring in the asphalt molecule forms a non-covalent bond interaction with the electron cloud on the gum molecule,which makes the benzene ring in the asphaltene molecule to be torsionally deformed,and then forms the colloidal structure of the asphalt molecule with the resin molecule.The g(r)distribution of LLDPE and asphalt components shows the characteristics of short-range ordered and long-range disordered structure of amorphous materials,and the interlaced attraction between the atoms of LLDPE and asphalt is the dominant role of hydrogen bonding,and under the joint action of hydrogen bonds and electron clouds with different functional groups,LLDPE forms a spatial network structure with asphaltene and resin,which increases the order degree of aromatic and saturated components,thereby restricting the movement of asphalt and reducing the temperature sensitivity of asphalt.关键词
LLDPE改性沥青/改性机理/分子动力学/分子聚集/径向分布函数Key words
LLDPE modified asphalt/modification mechanism/molecular dynamics/molecular aggregation/radial distribution function分类
交通工程引用本文复制引用
王佳蓉,田中男..基于分子动力学的LLDPE改性沥青改性机理研究[J].合成材料老化与应用,2025,54(3):11-14,31,5.基金项目
陕西省教育厅专项科研计划项目(项目编号:21JK0527). （项目编号:21JK0527）
