Molecular Dynamics Mechanism Study of the Interaction Between Polyethylene and Asphalt
LI Qi1,2,3, HU Kui1,2,3,*, YU Caihua4, ZHANG Taoli1,2,3, WANG Dandan5
1 College of Civil Engineering, Henan University of Technology, Zhengzhou 450001, China 2 Henan Key Laboratory of Grain Storage Facility and Safety, Zhengzhou 450001, China 3 Henan International Joint Laboratory of Modern Green Ecological Storage System, Zhengzhou 450001, China 4 College of Civil Engineering, Tongji University, Shanghai 200092, China 5 School of Mechanics and Civil Engineering, China University of Mining & Technology-Beijing, Beijing 102206, China
Abstract: The interaction study of polyethylene modified asphalt has an important research value for the development of plastic recycled granules for road asphalt applications. In this work, molecular dynamics simulation was used to investigate the interaction between polyethylene and asphalt at the molecular scale, and a model of asphalt fraction was constructed to investigate the interaction mechanism between polyethylene and asphalt by using binding energy, diffusion coefficient and relative concentration distribution. The results show that the binding energy of polyethylene with light components(saturate and aromatic)is stronger than that of heavy components(asphaltene and resin), indicating that polyethylene has better compatibility with light components. However, the binding energy of polyethylene with all four asphalt components is less than 460 443.7 J/mol, which indicates that the compatibility of polyethylene with asphalt components is generally low, and this is the possible reason for the microscopic two-phase separation problem of polyethylene modified asphalt. The addition of polyethylene leads to the decrease of the diffusion coefficient of asphalt molecules(maximum 0.02×10-8 m2·s-1), which is caused by the compression of the movement space of asphalt molecules by polyethylene. In addition, the concentration distribution results show that polyethylene adsorbs the lighter components of asphalt while destabilizing the original colloidal system of asphalt. The results of the study can provide theoretical reference for the development and design of high-performance polyethylene modified asphalt materials.
通讯作者: *胡魁,河南工业大学副教授、硕士研究生导师。2009年于河南科技大学无机非金属材料专业本科毕业,2013年于长安大学材料学专业硕士毕业,2014—2015年在美国弗吉尼亚理工大学进行联合培养,2017年于长安大学道路与铁道工程专业博士毕业后到河南工业大学工作至今。目前主要从事路用沥青材料微细观结构表征、建筑固废路用资源化等方面的研究工作。发表论文40余篇,包括Materials and Design、Waste Management、Construction and Building Materials、Polymers、Coatings、Journal of Zhejiang University-Science A、Molecular Simulation 等。mailhukui@haut.edu.cn
栗启, 胡魁, 俞才华, 张桃利, 王丹丹. 聚乙烯与沥青相互作用的分子动力学机理研究[J]. 材料导报, 2023, 37(5): 21080176-6.
LI Qi, HU Kui, YU Caihua, ZHANG Taoli, WANG Dandan. Molecular Dynamics Mechanism Study of the Interaction Between Polyethylene and Asphalt. Materials Reports, 2023, 37(5): 21080176-6.
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2023, Vol. 37 
