摘要
分子动力学模拟为研究沥青-再生剂扩散的微观进程提供了直观、定量的技术手段。研究介绍了基于分子动力学模拟的沥青-再生剂扩散研究成果,归纳了分子动力学模拟常用的沥青分子模型和不同来源的再生剂分子模型。总结了不同接触类型的沥青-再生剂扩散模型、其各自特点以及模拟过程中扩散系数和各项热力学参数计算方法,分析了扩散机理和扩散驱动因素。提出了分子动力学模拟在沥青与再生剂扩散研究的展望。
Molecular dynamics simulation provides an intuitive and quantitative technical method for studying the diffusion micro process between asphalt and regenerant.Research results of asphalt-regenerant diffusion are introduced based on MD simulation.The most common used molecular models of asphalt and re-generant from different sources are summarized.Different contact types of asphalt regenerant diffusion model,their respective characteristics and diffusion coefficient and thermodynamic parameters in the simulation process of calculation are summarized.Diffusion mechanism and driving factors of diffusion are analyzed.Mo-lecular dynamics simulation prospect is put forward in the study of asphalt and regenerant diffusion field.
作者
余可心
孙国强
孙大权
YU Kexin;SUN Guoqiang;SUN Daquan(Road and Trffic Engineering Key Laboratory of Education Ministry,Tongji Univerity,Shanghai 201804;Department of Road and Railvay Engineering,Beijing University of Technology,Beijing 100124)
出处
《石油沥青》
2021年第2期27-34,共8页
Petroleum Asphalt
关键词
沥青
再生剂
扩散
分子动力学模拟
沥青分子模型
asphalt
regenerant
diffusion
molecular dynamics simulation
asphalt molecular model
