沥青体系的分子动力学研究进展及展望

doi:10.11896/cldb.19070106

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Abstract With the rapid development of China road engineering, asphalt concrete has been widely used in road engineering. In recent years, the research on asphalt materials is not limited to macroscopic performance experiments, but also extended to mesoscopic and microscopic scale to develop multiscale research. The molecular dynamics is a kind of microscopic research methods which is carry out the integral algorithm under different conditions to track molecular trajectories of research objects. Molecular dynamics was widely used in bitumen material design and microscopic mechanism research in molecular scale. The advantage is deeply explained the phenomenon and properties of asphalt system from the aspect of molecular motion. Therefore, many scholars study bitumen system by combining macroscopic test and molecular dynamics simulation, which will promote the development of asphalt materials.
In this paper, molecular dynamics of bitumen system was comprehensively analyzed, general equilibrium steps of bitumen molecular dynamics model were constructed. The effectiveness of bitumen molecular dynamics model was verified by density, glass transition temperature, viscosity and solubility parameters. The nano-aggregation, self-repair, modification, aging, interfacial adhesion mechanisms of bitumen researchs based on molecular dynamics were comprehensively analyzed. The results show that the molecular dynamics method of bitumen materials was in early exploration stage, but the development potential is significant. Research on the dynamic behavior of bitumen components molecules by molecular dynamics method can reveal time-dependent molecular motion law that the normal test cannot be observed, predict bitumen macroscopic properties, target on bitumen molecular structures to put forward the improve measurement of bitumen road performance, promote the development of asphalt pavement multi-scale experimental simulation and lay the foundation for asphalt materials genome research.

Key words： molecular dynamics road bitumen dissipative particle dynamics coarse-grained molecular dynamics

Published: 05 November 2020

CLC number:

U414

Fund:This work was financially supported by Inter-governmental S&T Cooperation Project of China-Poland (37-13), Inter-governmental S&T Cooperation Project of China-Czech(43-9, 8JCH1002), National Natural Science Foundation of China Project (51611130189, 51978547), Graduate Education Innovation Project of Chonqing (CYS19238), Project of Key Laboratory for Special Region Highway Engineering of Ministry of Education (300102218508), Open Fund of Key Laboratory of Special Environment Road Engineering of Hunan Province (kfj170501).

About author:: Liang He received his B.E. degree in Electronics and Information Engineering of Beijing Jiaotong University in July 2006 and received his Ph.D. degree in Transportation Engineering from Southeast University’s School of Transportation in June 2013 and postdoctoral research at Chang’an University and the University of Nottingham in the UK in 2014—2016, he is currently a Associate Professor in Chongqing Jiaotong University, Young Bayu Scholar in Chongqing City. After returning to China in February 2016, he was selected as the first batch of civil engineering talents project of Chongqing Jiaotong University and the recipient of the Newton Foundation of the Royal Society of England, and holds 3 intergovernmental international cooperation and exchange projects and 2 National Natural Science Foundations. In recent years, he has published nearly 50 papers in the field of road engineering materials, including Construction and Building Materials, China Journal of Highway and Transport, Journal of Traffic and Transportation Engineering, and Journal of Building Materials.

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Cite this article:

HE Liang,LI Guannan,ZHENG Yufeng, et al. Research Progress and Prospect of Molecular Dynamics of Asphalt Systems[J]. Materials Reports, 2020, 34(19): 19083-19093.

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http://www.mater-rep.com/EN/10.11896/cldb.19070106 OR http://www.mater-rep.com/EN/Y2020/V34/I19/19083

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