Nanomechanical Experiments and Molecular Dynamics Explorations for the Deterioration Evolution of Asphalt Driven by Chloride Salt Erosion
Publication: Journal of Materials in Civil Engineering
Volume 35, Issue 11
Abstract
The salt erosion environment will lead to the deterioration of asphalt pavement performance and seriously restrict the service life and sustainability of asphalt pavement. In this research, the evolution mechanism of asphalt performance induced by chloride salt erosion was explored by atomic force microscopy (AFM) and molecular dynamics (MD) simulation from the nanoscale. The AFM test results demonstrated that with increasing chloride salt concentration and erosion time, the adhesion force, adhesion energy, surface free energy, and dissipated energy of asphalt binder decreased significantly. The fitted modulus of the four contact mechanics models all decrease with increasing chloride erosion time. It is recommended to use the Cone Sphere or Johnson-Kendall-Roberts (JKR) model to fit the Young’s modulus of asphalt binder. The MD simulation results show that the tensile strength and shear strength of asphalt binder in the three directions decreased after chloride salt erosion, and there are differences in the magnitude of reduction in different directions. Chloride salt erosion not only inhibits the translational migration behavior of SARA fractions [saturates (S), aromatics (A), resin (R), and asphaltenes (A)] but also limits the rotational migration behavior. Although chloride salt erosion has little effect on the aggregation behavior of asphaltene, it still affects the degree of molecular entanglement of SARA fractions. The distribution of asphalt molecules becomes heterogeneous after chloride salt erosion. This research not only presents the erosion damage mechanisms of the asphalt binder but also helps to promote the sustainability of the asphalt pavements exposed to a chloride salt environment.
Get full access to this article
View all available purchase options and get full access to this article.
Data Availability Statement
All data, models, and code generated or used during the study appear in the published article.
Acknowledgments
The authors are sincerely grateful for the financial support of the State Key Laboratory of Silicate Materials for Architectures (Wuhan University of Technology, SYSJJ2022-07), the Hunan Provincial Natural Science Foundation of China (2022JJ30562), the High-level Talent Gathering Project in Hunan Province (2019RS1059), the Young Projects of the Hunan Provincial Education Department (18B066), and the Fundamental Research Funds for the Central Universities (2020kfyXJJS127). The views and findings of this study represent those of the authors and may not reflect those of the financial support agencies.
References
Al-Rawashdeh, A. S., and S. Sargand. 2014. “Performance assessment of a warm asphalt binder in the presence of water by using surface free energy concepts and nanoscale techniques.” J. Mater. Civ. Eng. 26 (5): 803–811. https://doi.org/10.1061/(ASCE)MT.1943-5533.0000866.
Buss, N., K. N. Nelson, J. Hua, and R. A. Relyea. 2020. “Effects of different roadway deicing salts on host-parasite interactions: The importance of salt type.” Environ. Pollut. 266 (Nov): 115244. https://doi.org/10.1016/j.envpol.2020.115244.
Butt, H., B. Cappella, and M. Kappl. 2005. “Force measurements with the atomic force microscope: Technique, interpretation and applications.” Surf. Sci. Rep. 59 (1–6): 1–152. https://doi.org/10.1016/j.surfrep.2005.08.003.
Chai, M., Y. Mu, J. Zhang, W. Ma, G. Liu, and J. Chen. 2018. “Characteristics of asphalt pavement damage in degrading permafrost regions: Case study of the Qinghai–Tibet highway, China.” J. Cold Reg. Eng. 32 (2): 05018003. https://doi.org/10.1061/(ASCE)CR.1943-5495.0000165.
Dan, H.-C., Z.-M. Zou, Z. Zhang, and J.-W. Tan. 2020. “Effects of aggregate type and SBS copolymer on the interfacial heat transport ability of asphalt mixture using molecular dynamics simulation.” Constr. Build. Mater. 250 (Jul): 118922. https://doi.org/10.1016/j.conbuildmat.2020.118922.
Derjaguin, B. V., V. M. Muller, and Y. P. Toporov. 1975. “Effect of contact deformations on the adhesion of particles.” J. Colloid Interface Sci. 53 (2): 314–326. https://doi.org/10.1016/0021-9797(75)90018-1.
Fakhri, M., S. Javadi, R. Sedghi, D. Arzjani, and Y. Zarrinpour. 2019. “Effects of deicing agents on moisture susceptibility of the WMA containing recycled crumb rubber.” Constr. Build. Mater. 227 (Dec): 116581. https://doi.org/10.1016/j.conbuildmat.2019.07.307.
Feng, B., H. Wang, S. Li, K. Ji, L. Li, and R. Xiong. 2022. “The durability of asphalt mixture with the action of salt erosion: A review.” Constr. Build. Mater. 315 (Jan): 125749. https://doi.org/10.1016/j.conbuildmat.2021.125749.
Fenske, R. F., and C. C. Sweeney. 1964. “Semiempirical molecular orbital theory. I. Permanganate and related anions.” Inorg. Chem. 3 (8): 1105–1113. https://doi.org/10.1021/ic50018a010.
Gong, M., Z. Yao, Z. Xiong, J. Yang, and J. Hong. 2018. “Investigation on the influences of moisture on asphalts’ micro properties by using atomic force microscopy and Fourier transform infrared spectroscopy.” Constr. Build. Mater. 183 (Sep): 171–179. https://doi.org/10.1016/j.conbuildmat.2018.05.189.
Headen, T. F., E. S. Boek, G. Jackson, T. S. Totton, and E. A. Müller. 2017. “Simulation of asphaltene aggregation through molecular dynamics: Insights and limitations.” Energy Fuels 31 (2): 1108–1125. https://doi.org/10.1021/acs.energyfuels.6b02161.
Hong, H., H. Zhang, and S. Zhang. 2020. “Effect of multi-dimensional nanomaterials on the aging behavior of asphalt by atomic force microscope.” Constr. Build. Mater. 260 (Nov): 120389. https://doi.org/10.1016/j.conbuildmat.2020.120389.
Hutter, J. L., and J. Bechhoefer. 1993. “Calibration of atomic-force microscope tips.” Rev. Sci. Instrum. 64 (7): 1868–1873. https://doi.org/10.1063/1.1143970.
Ji, X., E. Sun, H. Zou, Y. Hou, and B. Chen. 2020. “Study on the multiscale adhesive properties between asphalt and aggregate.” Constr. Build. Mater. 249 (Jul): 118693. https://doi.org/10.1016/j.conbuildmat.2020.118693.
Johnson, K. L., K. Kendall, A. D. Roberts, and D. Tabor. 1971. “Surface energy and the contact of elastic solids.” Proc. R. Soc. London, Ser. A 324 (1558): 301–313. https://doi.org/10.1098/rspa.1971.0141.
Juli-Gándara, L., Á. Vega-Zamanillo, and M. Á. Calzada-Pérez. 2019. “Sodium chloride effect in the mechanical properties of the bituminous mixtures.” Cold Reg. Sci. Technol. 164 (Aug): 102776. https://doi.org/10.1016/j.coldregions.2019.05.002.
Li, D. D., and M. L. Greenfield. 2014. “Chemical compositions of improved model asphalt systems for molecular simulations.” Fuel 115 (Jan): 347–356. https://doi.org/10.1016/j.fuel.2013.07.012.
Long, Z., N. Guo, X. Tang, Y. Ding, L. You, and F. Xu. 2022a. “Microstructural evolution of asphalt induced by chloride salt erosion.” Constr. Build. Mater. 343 (Aug): 128056. https://doi.org/10.1016/j.conbuildmat.2022.128056.
Long, Z., X. Tang, Y. Ding, M. Miljković, A. Khanal, W. Ma, L. You, and F. Xu. 2022b. “Influence of sea salt on the interfacial adhesion of bitumen–aggregate systems by molecular dynamics simulation.” Constr. Build. Mater. 336 (Jun): 127471. https://doi.org/10.1016/j.conbuildmat.2022.127471.
Long, Z., L. You, X. Tang, W. Ma, Y. Ding, and F. Xu. 2020. “Analysis of interfacial adhesion properties of nano-silica modified asphalt mixtures using molecular dynamics simulation.” Constr. Build. Mater. 255 (Sep): 119354. https://doi.org/10.1016/j.conbuildmat.2020.119354.
Long, Z., L. You, F. Xu, X. Tang, Y. Ding, A. Khanal, and Y. Miao. 2022c. “Nanomechanical-atomistic insights on interface interactions in asphalt mixtures with various chloride ion erosion statuses.” J. Colloid Interf. Sci. 628 (Dec): 891–909. https://doi.org/10.1016/j.jcis.2022.08.014.
Lou, W., C. Xie, and X. Guan. 2022. “Understanding radiation-thermal aging of polydimethylsiloxane rubber through molecular dynamics simulation.” npj Mater. Degrad. 6 (1): 84. https://doi.org/10.1038/s41529-022-00299-1.
Margraf, J. T., and P. O. Dral. 2019. “What is semiempirical molecular orbital theory approximating?” J. Mol. Model. 25 (5): 119. https://doi.org/10.1007/s00894-019-4005-8.
Meng, Y., C. Hu, Y. Tang, D. Großegger, and W. Qin. 2022. “Investigation on the erosion mechanism of simulated salt conditions on bitumen.” Constr. Build. Mater. 334 (Jun): 127267. https://doi.org/10.1016/j.conbuildmat.2022.127267.
Mousavi, M., D. J. Oldham, S. Hosseinnezhad, and E. H. Fini. 2019. “Multiscale evaluation of synergistic and antagonistic interactions between bitumen modifiers.” ACS Sustainable Chem. Eng. 7 (18): 15568–15577. https://doi.org/10.1021/acssuschemeng.9b03552.
Read, J., D. Whiteoak, and R. N. Hunter. 2003. The shell bitumen handbook. London: Thomas Telford.
Rebelo, L. M., J. S. de Sousa, A. S. Abreu, M. P. M. A. Baroni, A. E. V. Alencar, S. A. Soares, J. Mendes Filho, and J. B. Soares. 2014. “Aging of asphaltic binders investigated with atomic force microscopy.” Fuel 117 (Jan): 15–25. https://doi.org/10.1016/j.fuel.2013.09.018.
Rocchi, C., A. R. Bizzarri, and S. Cannistraro. 1998. “Water dynamical anomalies evidenced by molecular-dynamics simulations at the solvent-protein interface.” Phys. Rev. E: Stat. Phys. Plasmas Fluids Relat. Interdiscip. Top. 57 (3): 3315–3325. https://doi.org/10.1103/PhysRevE.57.3315.
Samieadel, A., B. Høgsaa, and E. H. Fini. 2019. “Examining the implications of wax-based additives on the sustainability of construction practices: Multiscale characterization of wax-doped aged asphalt binder.” ACS Sustainable Chem. Eng. 7 (3): 2943–2954. https://doi.org/10.1021/acssuschemeng.8b03842.
Sorkin, V., Q. X. Pei, P. Liu, W. Thitsartarn, C. B. He, and Y. W. Zhang. 2021. “Atomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles.” Sci. Rep. 11 (1): 23108. https://doi.org/10.1038/s41598-021-02460-3.
Stewart, J. J. P. 2007. “Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements.” J. Mol. Model. 13 (12): 1173–1213. https://doi.org/10.1007/s00894-007-0233-4.
Sun, D., T. Lin, X. Zhu, Y. Tian, and F. Liu. 2016. “Indices for self-healing performance assessments based on molecular dynamics simulation of asphalt binders.” Comput. Mater. Sci. 114 (Mar): 86–93. https://doi.org/10.1016/j.commatsci.2015.12.017.
Sun, H. 1998. “COMPASS: An ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds.” J. Phys. Chem. B 102 (38): 7338–7364. https://doi.org/10.1021/jp980939v.
Uchida, H., and M. Matsuoka. 2004. “Molecular dynamics simulation of solution structure and dynamics of aqueous sodium chloride solutions from dilute to supersaturated concentration.” Fluid Phase Equilib. 219 (1): 49–54. https://doi.org/10.1016/j.fluid.2004.01.013.
Wang, P., F. Zhai, Z. Dong, L. Wang, J. Liao, and G. Li. 2018. “Micromorphology of asphalt modified by polymer and carbon nanotubes through molecular dynamics simulation and experiments: Role of strengthened interfacial interactions.” Energy Fuels 32 (2): 1179–1187. https://doi.org/10.1021/acs.energyfuels.7b02909.
Wei, J., F. Dong, Y. Li, and Y. Zhang. 2014. “Relationship analysis between surface free energy and chemical composition of asphalt binder.” Constr. Build. Mater. 71 (Nov): 116–123. https://doi.org/10.1016/j.conbuildmat.2014.08.024.
Xu, G., and H. Wang. 2016. “Study of cohesion and adhesion properties of asphalt concrete with molecular dynamics simulation.” Comput. Mater. Sci. 112 (Feb): 161–169. https://doi.org/10.1016/j.commatsci.2015.10.024.
Xu, G., and H. Wang. 2017. “Molecular dynamics study of oxidative aging effect on asphalt binder properties.” Fuel 188 (Jan): 1–10. https://doi.org/10.1016/j.fuel.2016.10.021.
Xu, J., P. Hao, D. Zhang, and G. Yuan. 2018. “Investigation of reclaimed asphalt pavement blending efficiency based on micro-mechanical properties of layered asphalt binders.” Constr. Build. Mater. 163 (Feb): 390–401. https://doi.org/10.1016/j.conbuildmat.2017.12.030.
Xu, M., J. Yi, Z. Pei, D. Feng, Y. Huang, and Y. Yang. 2017. “Generation and evolution mechanisms of pavement asphalt aging based on variations in surface structure and micromechanical characteristics with AFM.” Mater. Today Commun. 12 (Sep): 106–118. https://doi.org/10.1016/j.mtcomm.2017.07.006.
Xu, O., X. Yang, S. Xiang, and H. Zhang. 2021. “Migration characteristic and model of chloride ions for NaCl-based salt storage asphalt mixtures.” Constr. Build. Mater. 280 (Apr): 122482. https://doi.org/10.1016/j.conbuildmat.2021.122482.
Yang, H., L. Pang, Y. Zou, Q. Liu, and J. Xie. 2020. “The effect of water solution erosion on rheological, cohesion and adhesion properties of asphalt.” Constr. Build. Mater. 246 (Jun): 118465. https://doi.org/10.1016/j.conbuildmat.2020.118465.
You, L., Z. Long, Z. You, D. Ge, X. Yang, F. Xu, M. Hashemi, and A. Diab. 2022. “Review of recycling waste plastics in asphalt paving materials.” J. Traffic Transp. Eng. 9 (5): 742–764. https://doi.org/10.1016/j.jtte.2022.07.002.
Zhang, Q., D. Wu, X. Zhang, K. Chang, and Y. Wang. 2021. “Effect of organic deicing agents on asphalt rheology and analysis of the mechanism.” Constr. Build. Mater. 284 (May): 122649. https://doi.org/10.1016/j.conbuildmat.2021.122649.
Zhang, X., H. Chen, D. M. Barbieri, and I. Hoff. 2022a. “Laboratory evaluation of mechanical properties of asphalt mixtures exposed to sodium chloride.” Transp. Res. Rec. 2676 (8): 90–98. https://doi.org/10.1177/03611981221082579.
Zhang, X., I. Hoff, and H. Chen. 2022b. “Characterization of various bitumen exposed to environmental chemicals.” J. Cleaner Prod. 337 (Feb): 130610. https://doi.org/10.1016/j.jclepro.2022.130610.
Zhou, X., X. Zhang, S. Xu, S. Wu, Q. Liu, and Z. Fan. 2017. “Evaluation of thermo-mechanical properties of graphene/carbon-nanotubes modified asphalt with molecular simulation.” Mol. Simul. 43 (4): 312–319. https://doi.org/10.1080/08927022.2016.1274985.
Information & Authors
Information
Published In
Journal of Materials in Civil Engineering
Volume 35 • Issue 11 • November 2023
Copyright
© 2023 American Society of Civil Engineers.
History
Received: Dec 2, 2022
Accepted: Mar 16, 2023
Published online: Aug 18, 2023
Published in print: Nov 1, 2023
Discussion open until: Jan 18, 2024
Authors
Metrics & Citations
Metrics
Citations
Download citation
If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. Simply select your manager software from the list below and click Download.
Cited by
- Enyong Sun, Yanqing Zhao, Guozhong Wang, Chloride Salt Erosion of Asphalt Based on Adhesion, Surface Characteristics, and Microsurface Energy, Journal of Materials in Civil Engineering, 10.1061/JMCEE7.MTENG-18186, 36, 9, (2024).