Influencing Factors and Evaluation of the Self-Healing Behavior of Asphalt Binder Using Molecular Dynamics Simulation Method
Abstract
:1. Introduction
2. Molecular Model Construction and Evaluation Method of Self-Healing Behavior
2.1. Construction of Asphalt Molecular Model
2.2. Verification of Asphalt Molecular Model
2.3. Development of Asphalt Self-Healing Model
2.4. Evaluation Method of Self-Healing Behavior
2.4.1. Crack Closing Stage
2.4.2. Intrinsic Healing Stage
3. Results and Discussion
3.1. Influencing Factors of Self-Healing Behavior
3.1.1. Oxidative Aging
- (1)
- At the crack closing stage, the density increases sharply with time until approaching the real density of undamaged asphalt binder, indicating that the crack is gradually closed. The oxidative aging reduces the growth ratio of the density and prolongs the simulation time required for density recovery;
- (2)
- At the intrinsic healing stage, the asphalt molecules further diffuse across the closed crack interfaces to reach a greater equilibrium and randomization situation, contributing a lot to the strength recovery of the model. The density of the asphalt self-healing model stays at a stable value, and the aged asphalt binder has a higher density caused by the introduced oxygen atoms.
3.1.2. Damage Degree
3.1.3. Healing Temperature
3.2. Evaluation of Self-Healing Efficiency
3.2.1. Crack Closing Stage
3.2.2. Intrinsic Healing Stage
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Chemical Component | Code | Chemical Formula | Number |
---|---|---|---|
Asphaltene | a | C66H81N | 2 |
b | C42H54O | 3 | |
c | C51H62S | 3 | |
Resin | d | C40H59N | 4 |
e | C36H57N | 4 | |
f | C18H10S2 | 15 | |
g | C40H60S | 4 | |
h | C29H50O | 5 | |
Aromatic | i | C35H44 | 11 |
j | C30H46 | 13 | |
Saturate | k | C35H62 | 4 |
l | C30H62 | 4 |
Parameter | Aging Condition | 278.15 K | 298.15 K | 318.15 K | 338.15 K | Measured Value |
---|---|---|---|---|---|---|
Density (g/cm3) | Unaged | 1.005 | 0.992 | 0.989 | 0.965 | 0.96–1.04 [16] |
Aged | 1.060 | 1.051 | 1.046 | 1.037 | ||
Solubility parameter (J/cm3)0.5 | Unaged | 18.11 | 17.84 | 17.78 | 17.19 | 15.3–23.0 [16] |
Aged | 19.37 | 19.13 | 18.85 | 18.70 |
Temperature | Neat Asphalt Binder | Aged Asphalt Binder | ||||
---|---|---|---|---|---|---|
Fitting Formula | R2 | D (Å2/ps) | Fitting Formula | R2 | D (Å2/ps) | |
278.15 K | y = 0.0355x + 1.6673 | 0.99 | 0.0059 | y = 0.0267 x + 1.4740 | 0.99 | 0.0045 |
298.15 K | y = 0.0400x + 1.7195 | 0.99 | 0.0067 | y = 0.0284x + 1.6704 | 0.99 | 0.0047 |
318.15 K | y = 0.0429x + 2.48699 | 0.98 | 0.0072 | y = 0.0330x + 1.7441 | 0.99 | 0.0055 |
338.15 K | y = 0.0474x + 2.6928 | 0.97 | 0.0079 | y = 0.0356x + 2.0758 | 0.99 | 0.0059 |
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Li, Y.; Zhang, H.; Wu, Z.; Sun, B. Influencing Factors and Evaluation of the Self-Healing Behavior of Asphalt Binder Using Molecular Dynamics Simulation Method. Molecules 2023, 28, 2860. https://doi.org/10.3390/molecules28062860
Li Y, Zhang H, Wu Z, Sun B. Influencing Factors and Evaluation of the Self-Healing Behavior of Asphalt Binder Using Molecular Dynamics Simulation Method. Molecules. 2023; 28(6):2860. https://doi.org/10.3390/molecules28062860
Chicago/Turabian StyleLi, Yan, Haiwei Zhang, Zirui Wu, and Bowei Sun. 2023. "Influencing Factors and Evaluation of the Self-Healing Behavior of Asphalt Binder Using Molecular Dynamics Simulation Method" Molecules 28, no. 6: 2860. https://doi.org/10.3390/molecules28062860