聚乙烯与沥青相互作用的分子动力学机理研究

doi:10.11896/cldb.21080176

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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.

Key words： polyethylene modified asphalt molecular dynamics adsorption and diffusion interactions mechanism

Published: 10 March 2023 Online: 2023-03-14

CLC number:

U414

Fund:Fundamental Research Fund of the Central Public Welfare Research Institute (2020-9049), Natural Science Foundation of Henan Province (222300420142), Postdoctoral Fund of Henan Province, Science and Technology Project of Henan Province (192102310229), China Postdoctoral Science Foundation (2022M711079), and Young Backbone Teachers Plan of Henan University of Technology (21420156).

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	Articles by authors
	LI Qi
	HU Kui
	YU Caihua
	ZHANG Taoli
	WANG Dandan

Cite this article:

LI Qi,HU Kui,YU Caihua, et al. Molecular Dynamics Mechanism Study of the Interaction Between Polyethylene and Asphalt[J]. Materials Reports, 2023, 37(5): 21080176-6.

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http://www.mater-rep.com/EN/10.11896/cldb.21080176 OR http://www.mater-rep.com/EN/Y2023/V37/I5/21080176

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