Revealing Mechanisms of Aging and Moisture on Thermodynamic Properties and Failure Patterns of Asphalt-Aggregate Interface from the Molecular Scale
Publication: Journal of Materials in Civil Engineering
Volume 35, Issue 3
Abstract
The primary purpose of this study was to reveal the effect of aging and moisture on the failure behavior of asphalt binder–aggregate interfaces from thermodynamic properties and the molecular scale and to provide ideas for improving the service life and weather resistance of materials. A 12-component asphalt binder model, an oxidation-aged asphalt binder model, three types of aggregates (i.e., -, CaO-, and ) models, and corresponding confined asphalt-aggregate models in dry or wet conditions were developed using Materials Studio version 2019 software. Thermodynamic parameters that characterize interfacial failure behavior, including surface free energy, cohesive work, and adhesion work between asphalt binder (unaged and aged samples) and aggregates were obtained by molecular dynamics simulations. A pull-off test was simulated using molecular dynamics to analyze asphalt-aggregate failure patterns and mechanisms. Five tensile rates were applied in tensile simulations of aggregate, and bond strength at various temperatures was investigated. The findings suggested that oxidative aging reduces thermodynamic properties such as the surface free energy and cohesive energy of asphalt binders but enhances the potential and nonbond energy of asphalt binders. The ranking of the adhesion between unaged asphalt binder and various aggregates is as follows: . Oxidative aging has a distinct influence on the adhesion properties of the aforementioned asphalt binder–aggregate interfaces. Furthermore, outcomes for debonding energy and energy ratio (ER) value in the asphalt-CaO aggregate system exhibited the best water stability. Increasing tensile rate caused the failure patterns of the asphalt-aggregate mixes to change from adhesive failure damage between asphalt and aggregate to cohesive failure within the asphalt binder. Temperature had a nonnegligible impact on bond strength at the asphalt-aggregate interface.
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
Financial support from the National Natural Science Foundation of China (Grant No. U1304107), the project funded by the China Postdoctoral Science Foundation (Grant No. 2021M692918), the Natural Science Foundation of Henan (Grant No. 222300420308), the Key Scientific and Technological Project of Henan Province (Grant No. 212102310937), and the Science and Technology Project of Henan Provincial Department of Transportation (2021-2-13) are greatly appreciated.
References
Bhasin, A. 2006. “Development of methods to qualify bitumen–Aggregate adhesion and loss of adhesion due to water.” Ph.D. dissertation, Dept.of Civil Engineering, Texas A&M Univ.
Bhasin, A. D. N., K. L. Little, and E. Masad. 2007. “Surface free energy to identify moisture sensitivity of materials for asphalt mixes.” Transp. Res. Rec. 2001 (1): 37–45. https://doi.org/10.3141/2001-05.
Callister, W. D. 2004. Fundamentals of materials science and engineering. New York: Wiley.
Chu, L., L. Luo, and T. F. Fwa. 2019. “Effects of aggregate mineral surface anisotropy on asphalt-aggregate interfacial bonding using molecular dynamics (MD) simulation.” Constr. Build. Mater. 225 (Jul): 1–12. https://doi.org/10.1016/j.conbuildmat.2019.07.178.
Cui, W., W. Huang, B. Hu, J. Xie, Z. Xiao, X. Cai, and K. Wu. 2020. “Investigation of the effects of adsorbed water on adhesion energy and nanostructure of asphalt and aggregate surfaces based on molecular dynamics simulation.” Polymers 12 (10): 2339. https://doi.org/10.3390/polym12102339.
Curtis, C. W., K. Ensley, and J. Epps. 1993. Fundamental properties of asphalt–aggregate interactions including adhesion and absorption. Washington, DC: National Research Council.
Ding, Y., B. Huang, S. Xiang, Y. Zhang, and M. E. Woods. 2016. “Use of molecular dynamics to investigate diffusion between virgin and aged asphalt binders.” Fuel 174 (Feb): 267–273. https://doi.org/10.1016/j.fuel.2016.02.022.
Dong, Z., Z. Liu, P. Wang, and X. Gong. 2017. “Nanostructure characterization of asphalt-aggregate interface through molecular dynamics simulation and atomic force microscopy.” Fuel 189 (Oct): 155–163. https://doi.org/10.1016/j.fuel.2016.10.077.
Du, Z., and X. Zhu. 2019. “Molecular dynamics simulation to investigate the adhesion and diffusion of asphalt binder on aggregate surfaces.” Transp. Res. Rec. 2673 (4): 500–512. https://doi.org/10.1177/0361198119837223.
Fowkes, F. M. 1964. “Attractive forces at interfaces.” Ind. Eng. Chem. Res. 56 (12): 40–52. https://doi.org/10.1021/ie50660a008.
Gao, Y., Y. Zhang, F. Gu, T. Xu, and H. Wang. 2018. “Impact of minerals and water on bitumen-mineral adhesion and debonding behaviours using molecular dynamics simulations.” Constr. Build. Mater. 171 (Mar): 214–222. https://doi.org/10.1016/j.conbuildmat.2018.03.136.
Gong, Y., J. Xu, and E. H. Yan. 2021. “Intrinsic temperature and moisture sensitive adhesion characters of asphalt-aggregate interface based on molecular dynamics simulations.” Constr. Build. Mater. 292 (Apr): 123462. https://doi.org/10.1016/j.conbuildmat.2021.123462.
He, L., G. Li, S. Lv, J. Gao, K. J. Kowalski, J. Valentin, and A. Alexiadis. 2020. “Self-healing behavior of asphalt system based on molecular dynamics simulation.” Constr. Build. Mater. 254 (Apr): 119225. https://doi.org/10.1016/j.conbuildmat.2020.119225.
Hou, Y., L. B. Wang, D. W. Wang, X. Qu, and J. F. Wu. 2017. “Using a molecular dynamics simulation to investigate asphalt nano-cracking under external loading conditions.” Appl. Sci. 7 (8): 770. https://doi.org/10.3390/app7080770.
Ji, J., H. Yao, X. Yang, Y. Xu, Z. Suo, and Z. You. 2016. “Performance analysis of direct coal liquefaction residue (DCLR) and Trinidad Lake Asphalt (TLA) for the purpose of modifying traditional asphalt.” Arab. J. Sci. Eng. 41 (10): 3983–3993. https://doi.org/10.1007/s13369-016-2034-5.
Kisin, S., J. B. Vukic, P. G. T. van der Varst, G. de With, and C. E. Koning. 2007. “Estimating the polymer metal work of adhesion from molecular dynamics simulations.” Chem. Mater. 19 (4): 903–907. https://doi.org/10.1021/cm0621702.
Li, D. D., and M. L. Greenfield. 2014. “Chemical compositions of improved model asphalt systems for molecular simulations.” Fuel 115 (1): 347–356. https://doi.org/10.1016/j.fuel.2013.07.012.
Long, Z., L. You, X. Tang, W. Ma, and F. Xu. 2020. “Analysis of interfacial adhesion properties of nano-silica modified asphalt mixtures using molecular dynamics simulation.” Constr. Build. Mater. 255 (Apr): 119354. https://doi.org/10.1016/j.conbuildmat.2020.119354.
Lu, Y., and L. Wang. 2010. “Nanoscale modelling of mechanical properties of asphalt–aggregate interface under tensile loading.” Int. J. Pavement Eng. 11 (5): 393–401. https://doi.org/10.1080/10298436.2010.488733.
Luo, L., L. Chu, and T. F. Fwa. 2020. “Molecular dynamics analysis of moisture effect on asphalt-aggregate adhesion considering anisotropic mineral surfaces.” Appl. Surf. Sci. 527 (May): 146830. https://doi.org/10.1016/j.apsusc.2020.146830.
Mehrara, A., and A. Khodaii. 2013. “A review of state of the art on stripping phenomenon in asphalt concrete.” Constr. Build. Mater. 38 (2): 423–442. https://doi.org/10.1016/j.conbuildmat.2012.08.033.
Mullins, O. C., H. Elshahawi, M. Flannery, and M. Okeefe. 2009. “The impact of reservoir fluid compositional variation and valid sample acquisition on flow assurance evaluation, SS-FA.” In Proc., Offshore Technology Conf. Houston: OnePetro.
Pan, J., and R. A. Tarefder. 2016. “Investigation of asphalt aging behaviour due to oxidation using molecular dynamics simulation.” Mol. Simul. 42 (8): 667–678. https://doi.org/10.1080/08927022.2015.1073851.
Pan, T., Y. Lu, and S. Lloyd. 2012. “Quantum–Chemistry study of asphalt oxidative aging: An XPS-aided analysis.” Ind. Eng. Chem. Res. 51 (23): 7957–7966. https://doi.org/10.1021/ie3007215.
Petersen, J. C., and R. Glaser. 2011. “Asphalt oxidation mechanisms and the role of oxidation products on age hardening revisited.” Road Mater Pavement 12 (4): 795–819. https://doi.org/10.1080/14680629.2011.9713895.
Petersen, J. C., and P. M. Harnsberger. 1998. “Asphalt aging: Dual oxidation mechanism and its interrelationships with asphalt composition and oxidative age hardening.” Transp. Res. Rec. 1638 (1): 47–55. https://doi.org/10.3141/1638-06.
Plimpton, S. 1995. “Fast parallel algorithms for short-range molecular dynamics.” J. Comput. Phys. 117 (1): 1–19. https://doi.org/10.1006/jcph.1995.1039.
Qu, X., Q. Liu, M. Guo, D. Wang, and M. Oeser. 2018. “Study on the effect of aging on physical properties of asphalt binder from a microscale perspective.” Constr. Build. Mater. 187 (Jul): 718–729. https://doi.org/10.1016/j.conbuildmat.2018.07.188.
Quddus, M., O. J. Rojas, and M. A. Pasquinelli. 2014. “Molecular dynamics simulations of the adhesion of a thin annealed film of oleic acid onto crystalline cellulose.” Biomacromolecules 15 (4): 1476. https://doi.org/10.1021/bm500088c.
Stukowski, A. 2009. “Visualization and analysis of atomistic simulation data with OVITO–The open visualization tool.” Model. Simul. Mater. Sci. 18 (1): 015012. https://doi.org/10.1088/0965-0393/18/1/015012.
Sun, D., T. Lin, X. Zhu, Y. Tian, and F. Liu. 2016a. “Indices for self-healing performance assessments based on molecular dynamics simulation of asphalt binders.” Comput. Mater. Sci. 114 (Dec): 86–93. https://doi.org/10.1016/j.commatsci.2015.12.017.
Sun, D., G. Sun, X. Zhu, F. Ye, and J. Xu. 2017. “Intrinsic temperature sensitive self-healing character of asphalt binders based on molecular dynamics simulations.” Fuel 211 (Sep): 609–620. https://doi.org/10.1016/j.fuel.2017.09.089.
Sun, H. 1995. “Ab initio calculations and force field development for computer simulation of polysilanes.” Macromolecules 28 (3): 701–712. https://doi.org/10.1021/ma00107a006.
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.
Sun, H., J. Zhao, C. Yang, R. L. C. Akkermans, S. H. Robertson, N. A. Spenley, S. Miller, and S. M. Todd. 2016b. “COMPASS II: Extended coverage for polymer and drug-like molecule databases.” J. Mol. Model. 22 (2): 47. https://doi.org/10.1007/s00894-016-2909-0.
Sun, W., and H. Wang. 2020. “Moisture effect on nanostructure and adhesion energy of asphalt on aggregate surface: A molecular dynamics study.” Appl. Surf. Sci. 510 (Jan): 1–11. https://doi.org/10.1016/j.apsusc.2020.145435.
Wang, H., E. Lin, and G. Xu. 2017. “Molecular dynamics simulation of asphalt-aggregate interface adhesion strength with moisture effect.” Int. J. Pavement Eng. 18 (5–6): 414–423. https://doi.org/10.1080/10298436.2015.1095297.
Wang, H. N., D. H. Yang, F. P. Nan, S. L. Long, Q. Xin, and Y. Z. Ping. 2020a. “Advances on molecular simulation technique in asphalt mixture.” Traffic Transp. Eng. 20 (2): 1–14. https://doi.org/10.19818/j.cnki.1671-1637.2020.02.001.
Wang, R., Z. Qi, R. Li, and J. Yue. 2020b. “Investigation of the effect of aging on the thermodynamic parameters and the intrinsic healing capability of graphene oxide modified asphalt binders.” Constr. Build. Mater. 230 (Sep): 116984. https://doi.org/10.1016/j.conbuildmat.2019.116984.
Wang, R., Y. Xiong, M. Yue, M. Hao, and J. Yue. 2020c. “Investigating the effectiveness of carbon nanomaterials on asphalt binders from hot storage stability, thermodynamics, and mechanism perspectives.” J. Cleaner Prod. 276 (Sep): 124180. https://doi.org/10.1016/j.jclepro.2020.124180.
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 (Aug): 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 (Nov): 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 (Oct): 1–10. https://doi.org/10.1016/j.fuel.2016.10.021.
Xu, W., X. Qiu, S. Xiao, G. Hu, F. Wang, and J. Yuan. 2020. “Molecular dynamic investigations on the adhesion behaviors of asphalt mastic-aggregate interface.” Materials 13 (22): 5061. https://doi.org/10.3390/ma13225061.
Yin, Y., H. Chen, D. Kuang, L. Song, and L. Wang. 2017. “Effect of chemical composition of aggregate on interfacial adhesion property between aggregate and asphalt.” Constr. Build. Mater. 146 (Apr): 231–237. https://doi.org/10.1016/j.conbuildmat.2017.04.061.
Yu, T., H. Zhang, and Y. Wang. 2020. “Multi-gradient analysis of temperature self-healing of asphalt nano-cracks based on molecular simulation.” Constr. Build. Mater. 250 (Mar): 118859. https://doi.org/10.1016/j.conbuildmat.2020.118859.
Information & Authors
Information
Published In
Journal of Materials in Civil Engineering
Volume 35 • Issue 3 • March 2023
Copyright
© 2022 American Society of Civil Engineers.
History
Received: Feb 18, 2022
Accepted: Jul 1, 2022
Published online: Dec 30, 2022
Published in print: Mar 1, 2023
Discussion open until: May 30, 2023
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
- Gholam Hossein Hamedi, Salar Lahouti Harehdasht, Hamidreza Talebi, Assessing Low-Temperature Cracking in Asphalt Mixtures through Mix Design and Thermodynamic Parameters, Journal of Materials in Civil Engineering, 10.1061/JMCEE7.MTENG-17480, 36, 7, (2024).