Molecular dynamics simulation on the rejuvenation effects of waste cooking oil on aged asphalt binder

作     者：Shiao Yan Changjun Zhou Jian Zhang Ge Li 

作者机构：School of Transportation&LogisticsDalian University of TechnologyDalian 116024China Tongren City Transportation BureauTongren 554300China 

出 版 物：《Journal of Traffic and Transportation Engineering(English Edition)》 (交通运输工程学报（英文版）)

年 卷 期：2022年第9卷第5期

页      面：795-807页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0814[工学-土木工程] 0702[理学-物理学] 

基　　金：financially supported by the Fundamental Research Funds for the Central Universities(Grant Nos.DUT20JC50 and DUT17RC(3)006) National Natural Science Foundation of China(Grant No.51508137) support of Network and Information Center of Dalian University of Technology for Materials Studio 7.0。 

主　　题：Waste cooking oil Aged asphalt binder Rejuvenation Molecular dynamics Micro-scale 

摘      要：Waste cooking oil(WCO)has received attention on rejuvenating aged asphalt binder widely in recent years.This study evaluated the rejuvenation effects of WCO on aged asphalt binder on the micro-scale using molecular dynamics(MD)simulation.First,the representative molecules of WCO and asphalt binders were selected.The molecular mixture model was then developed.The thermodynamic properties were investigated,including density,cohesive energy density,solubility parameter,and surface free energy.The results show that WCO can restore the thermodynamic properties of aged asphalt binder to some extent and WCO has different influences on electrostatic interactions and van der Waals effects.From the diffusion behavior and molecular structure of asphalt binder,WCO can improve the molecular mobility and restore the colloidal structure.Besides,the adhesion work and moisture susceptibility of asphalt binder-aggregate interfaces(calcite and quartz)were evaluated.The results show that WCO can improve adhesion work between asphalt binder and aggregates since WCO can change molecular structure of asphalt binders and certain adhesion work exists between WCO and aggregates.Also,it can mitigate the moisture susceptibility of asphalt binder-aggregate interfaces(calcite and quartz).The study demonstrates that the MD simulation can help to understand the rejuvenation effects of WCO on aged asphalt binder on the micro-scale.