Molecular Dynamics Study on the Effect of Mineral Composition on the Interface Interaction between Rubberized Asphalt and Aggregate
Publication: Journal of Materials in Civil Engineering
Volume 34, Issue 4
Abstract
In order to explore the effect of aggregate type on the interface interaction between rubberized asphalt and aggregate, the representative molecules of base asphalt, rubberized asphalt, limestone (calcite), basalt (augite), and granite (quartz) were modeled by a molecular dynamics method. Additionally, asphalt–aggregate interface models were constructed by using the existing molecular models. The interface interaction between rubberized asphalt and different aggregates was analyzed by the radial distribution function (RDF), diffusion coefficient and adhesion energy density, and the simulation results were verified by a surface energy test. The results show that the interaction between asphalt and aggregate exists in the form of hydrogen bond, and the polarity of asphalt and aggregate has a great influence on the interaction. Calcite has the strongest interaction with asphalt among the three crystalline molecules. This conclusion further explains the phenomenon that alkaline aggregate has better adhesion to asphalt. The interaction between augite and crumb rubber is relatively strong, which leads to the maximum enhancement of the interaction between rubberized asphalt and augite. This study provides a reference for further research on the formation and failure of asphalt–aggregate interface interactions under various conditions and environments.
Get full access to this article
View all available purchase options and get full access to this article.
Data Availability Statement
Some or all data, models, or code that support the findings of this study are available from the corresponding author upon reasonable request.
Acknowledgments
This work was supported by a grant (No. 11962024) from National Natural Science Foundation of China.
References
Bhasin, A., and D. N. Little. 2009. “Application of microcalorimeter to characterize adhesion between asphalt binders and aggregates.” J. Mater. Civ. Eng. 21 (6): 235–243. https://doi.org/10.1061/(ASCE)0899-1561(2009)21:6(235).
Cai, J. H., G. H. Yan, B. L. Xu, G. Y. Wang, B. L. Mu, and Y. C. Zhao. 2006. “The late Mesozoic Alkaline intrusive rocks at the east foot of the Taihang-Da Hinggan Mountains: Lithogeochemical characteristics and their implications.” ACTA Geosci. Sinica 5 (Apr): 447–459.
Cao, Z. L., X. Q. Huang, J. Y. Yu, X. B. Han, R. Y. Wang, and Y. Li. 2021. “Laboratory evaluation of the effect of rejuvenators on the interface performance of rejuvenated SBS modified bitumen mixture by surface free energy method.” Constr. Build. Mater. 271 (Feb): 121866. https://doi.org/10.1016/j.conbuildmat.2020.121866.
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 (Nov): 1–12. https://doi.org/10.1016/j.conbuildmat.2019.07.178.
Cui, J. L., X. Y. Ren, and H. H. Mei. 2020. “Molecular dynamics simulation study on the interfacial contact behavior between single-walled carbon nanotubes and nanowires.” Appl. Surf. Sci. 512 (May): 145696. https://doi.org/10.1016/j.apsusc.2020.145696.
Cui, S., B. R. K. Blackman, A. J. Kinloch, and A. C. Taylor. 2014. “Durability of asphalt mixtures: Effect of aggregate type and adhesion promoters.” Int. J. Adhes. Adhes. 54 (4): 100–111. https://doi.org/10.1016/j.ijadhadh.2014.05.009.
Cui, Y. N., Y. M. Xing, L. Wang, and S. Y. Zhang. 2011. “Improvement mechanism of crumb rubber-modified asphalt.” J. Build. Mater. 14 (5): 634–638.
Ding, Y. J., B. S. Huang, and X. Shu. 2018. “Investigation of functional group distribution of asphalt using liquid chromatography transform and prediction of molecular model.” Fuel 227 (Sep): 300–306. https://doi.org/10.1016/j.fuel.2018.04.065.
Ding, Y. J., B. S. Huang, X. Shu, Y. Z. Zhang, and M. E. Woods. 2016. “Use of molecular dynamics to investigate diffusion between virgin and aged asphalt binders.” Fuel 174 (6): 267–273. https://doi.org/10.1016/j.fuel.2016.02.022.
Divij, M., J. R. Giles, and A. E. Baxter. 2020. “Prediction of boiling flow characteristics in rough and smooth microchannels using molecular dynamics simulation: Investigation the effects of boundary wall temperatures.” J. Mol. Liq. 306 (May): 112937. https://doi.org/10.1016/j.molliq.2020.112937.
Fan, Z. P., J. Lin, Z. X. Chen, P. F. Liu, D. W. Wang, and O. Markus. 2021. “Multiscale understanding of interfacial behavior between bitumen and aggregate: From the aggregate mineralogical genome aspect.” Constr. Build. Mater. 271 (Feb): 121607. https://doi.org/10.1016/j.conbuildmat.2020.121607.
Fowkes, F. M. 1964. “Dispersion force contributions to surface and interfacial tensions, contact angles, and heats of immersion.” Adv. Chem. Ser. 43 (1): 99–111.
Gao, Y. M., Y. Q. 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 (May): 214–222. https://doi.org/10.1016/j.conbuildmat.2018.03.136.
Guo, F. C., J. P. Zhang, J. Z. Pei, B. C. Zhou, A. C. Falchetto, and Z. Hu. 2020. “Investigating the interaction behavior between asphalt binder and rubber in rubber asphalt by molecular dynamics simulation.” Constr. Build. Mater. 252 (May): 118956. https://doi.org/10.1016/j.conbuildmat.2020.118956.
Guo, M., Y. Q. Tan, and J. M. Wei. 2018. “Using molecular dynamics simulation to study concentration distribution of asphalt binder on aggregate surface.” J. Mater. Civ. Eng. 30 (5): 04018075. https://doi.org/10.1061/(ASCE)MT.1943-5533.0002258.
Horgnies, M., E. Darque-Ceretti, H. Fezai, and E. Felder. 2011. “Influence of the interfacial composition on the adhesion between aggregates and bitumen: Investigations by EDX, XPS and peel tests.” Int. J. Adhes. Adhes. 31 (May): 238–247. https://doi.org/10.1016/j.ijadhadh.2011.01.005.
Huang, M., H. L. Zhang, Y. Gao, and L. Wang. 2021. “Study of diffusion characteristics of asphalt–aggregate interface with molecular dynamics simulation.” Int. J. Pavement Eng. 22 (3): 319–330. https://doi.org/10.1080/10298436.2019.1608991.
Ju, J. W., and T. M. Chen. 1994. “Effective elastic moduli of two-phase composites containing randomly dispersed spherical inhomogeneities.” Acta Mech. 103 (1): 123–144. https://doi.org/10.1007/BF01180222.
Karim, G., A. I. Sepideh, A. Masoud, and H. Modarress. 2014. “Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes.” J. Membr. Sci. 451 (Feb): 117–134. https://doi.org/10.1016/j.memsci.2013.09.056.
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.
Lyne, A. L., R. Per, C. Mans, and B. Birgisson. 2013. “Characterization of stripping properties of stone material in asphalt.” Mater. Struct. 46 (1): 47–61. https://doi.org/10.1617/s11527-012-9882-6.
Owens, D. K., and R. C. Wendt. 1969. “Estimation of the surface free energy of polymers.” J. Apply Polym. Sci. 13 (8): 1741–1747. https://doi.org/10.1002/app.1969.070130815.
Pan, J., and T. Rafiqul. 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.
Shan, M. Y., L. Wang, and B. X. Zhang. 2019. “Low temperature performance of warm-mixed crumb rubber asphalt mixture under salt freeze-thaw cycle.” J. Build. Mater. 22 (3): 467–473.
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 (Apr): 7338–7364. https://doi.org/10.1021/jp980939v.
Sun, S. F., P. L. Li, J. Akhtar, J. F. Su, and C. Dong. 2020. “Analysis of deformation behavior and microscopic characteristics of asphalt mixture based on interface contact-slip test.” Constr. Build. Mater. 257 (Oct): 119601. https://doi.org/10.1016/j.conbuildmat.2020.119601.
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 (Apr): 145435. https://doi.org/10.1016/j.apsusc.2020.145435.
Wang, H., E. Q. Lin, and G. J. Xu. 2017. “Molecular dynamics simulation of asphalt-aggregate interface adhesion strength with moisture effect.” Int. J. Pavement Eng. 18 (5): 414–423. https://doi.org/10.1080/10298436.2015.1095297.
Wang, H. P., X. Y. Liu, H. Zhang, P. Apostolidis, T. Scarpas, and S. Erkens. 2020a. “Asphalt-rubber interaction and performance evaluation of rubberised asphalt binders containing non-foaming warm-mix additives.” Road Mater. Pavement Des. 21 (6): 1612–1633. https://doi.org/10.1080/14680629.2018.1561380.
Wang, J., O. Simon, and W. Christoph. 2019a. “Machine learning of coarse-grained molecular dynamics force fields.” ACS Cent. Sci. 5 (Jan): 755–767. https://doi.org/10.1021/acscentsci.8b00913.
Wang, L., Y. Liu, and L. Zhang. 2020b. “Micro/nanoscale study on the effect of aging on the performance of crumb rubber modified asphalt.” Math. Problems Eng. 2020 (Oct): 1924349. https://doi.org/10.1155/2020/1924349.
Wang, L., M. Y. Shan, and C. Li. 2020c. “The cracking characteristics of the polymer-modified asphalt mixture before and after aging based on the digital image correlation technology.” Constr. Build. Mater. 260 (Nov): 119802. https://doi.org/10.1016/j.conbuildmat.2020.119802.
Wang, L., L. Zhang, and Y. Liu. 2018a. “Study on compatibility of rubber powder and asphalt in rubber powder modified asphalt by molecular dynamics.” J. Build. Mater. 21 (4): 689–694.
Wang, L., L. Zhang, and Y. Liu. 2019b. “Molecular dynamics study on compatibility of asphalt and rubber powders before and after aging.” J. Build. Mater. 22 (3): 474–479.
Wang, P., Z. J. Dong, and Y. Q. Tan. 2015. “Investigating the interactions of the saturate, aromatic, resin, and Asphaltene four fractions in asphalt binders by molecular simulations.” Energy Fuels 29 (1): 112–121. https://doi.org/10.1021/ef502172n.
Wang, T., F. P. Xiao, X. Y. Zhu, B. S. Huang, J. G. Wang, and S. Amirkhanian. 2018b. “Energy consumption and environmental impact of rubberized asphalt pavement.” J. Cleaner Prod. 180 (Apr): 139–158. https://doi.org/10.1016/j.jclepro.2018.01.086.
Xiao, Y., C. Li, M. Wan, X. X. Zhou, Y. F. Wang, S. P. Wu, Z. P. You, Q. L. Dai, and F. P. Xiao. 2017. “Study of the diffusion of rejuvenators and its effect on aged bitumen binder.” Appl. Sci. 7 (4): 397. https://doi.org/10.3390/app7040397.
Xu, G. J., and H. Wang. 2016. “Study of cohesion and adhesion properties of asphalt concrete with molecular dynamics simulation.” Comput. Mater. Sci. 112 (1): 161–169. https://doi.org/10.1016/j.commatsci.2015.10.024.
Xu, G. J., 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.
Yang, Y., G. M. Zeng, and D. L. Huang. 2020. “Molecular engineering of polymeric carbon nitride for highly efficient photocatalytic oxytetracycline degradation and H2O2 production.” Appl. Catal., B 272 (Sep): 118970. https://doi.org/10.1016/j.apcatb.2020.118970.
Yi, J. Y., X. Y. Pang, D. C. Feng, Z. S. Pei, M. Xu, S. N. Xie, and Y. D. Huang. 2017. “Studies on surface energy of asphalt and aggregate at different scales and bonding property of asphalt–aggregate system.” Road Mater. Pavement Des. 19 (5): 1102–1125. https://doi.org/10.1080/14680629.2017.1300597.
Yin, Y. P., H. X. Chen, D. L. Kuang, L. F. Song, and L. Wang. 2017. “Effect of chemical composition of aggregate on interfacial adhesion property between aggregate and asphalt.” Constr. Build. Mater. 146 (Aug): 231–237. https://doi.org/10.1016/j.conbuildmat.2017.04.061.
Young, T. 1805. “An essay on the cohesion of fluids.” Philos. Trans. R. Soc. London 95 (Dec): 65–87. https://doi.org/10.1098/rstl.1805.0005.
Zhang, C. M., H. Xu, L. Qing, J. X. Cai, X. W. Cheng, S. Huang, B. B. Dai, and H. W. Xia. 2020. “Interface characteristics of oil-well cement and rock asphalt coated by dicalcium silicate.” J. Adhes. Sci. Technol. 35 (9): 973–992. https://doi.org/10.1080/01694243.2020.1829319.
Zhang, H. L., M. Huang, J. Hong, L. Feng, and G. Yang. 2021. “Molecular dynamics study on improvement effect of bis(2-hydroxyethyl) terephthalate on adhesive properties of asphalt-aggregate interface.” Fuel 285 (Feb): 119175. https://doi.org/10.1016/j.fuel.2020.119175.
Zhang, J. P., Z. P. Fan, H. Wang, W. Sun, J. Z. Pei, and D. W. Wang. 2019. “Prediction of dynamic modulus of asphalt mixture using micromechanical method with radial distribution functions.” Mater. Struct. 52 (2): 1–12. https://doi.org/10.1617/s11527-019-1348-7.
Zhao, Y. J., J. W. Jiang, L. Zhou, Y. Q. Dai, and F. J. Ni. 2021. “Meso-structure image pre-selection method for two-dimensional finite element modeling in beam bending simulation of asphalt mixture.” Constr. Build. Mater. 268 (Jan): 121129. https://doi.org/10.1016/j.conbuildmat.2020.121129.
Zheng, C. F., C. Shan, J. Liu, T. Zhang, and D. Lv. 2021. “Microscopic adhesion properties of asphalt–mineral aggregate interface in cold area based on molecular simulation technology.” Constr. Build. Mater. 268 (Jan): 121151. https://doi.org/10.1016/j.conbuildmat.2020.121151.
Zhu, X. Y., Z. Du, H. W. Ling, L. Chen, and Y. H. Wang. 2020. “Effect of filler on thermodynamic and mechanical behaviour of asphalt mastic: A MD simulation study.” Int. J. Pavement Eng. 21 (10): 1248–1262. https://doi.org/10.1080/10298436.2018.1535120.
Information & Authors
Information
Published In
Copyright
© 2022 American Society of Civil Engineers.
History
Received: May 20, 2021
Accepted: Sep 2, 2021
Published online: Jan 24, 2022
Published in print: Apr 1, 2022
Discussion open until: Jun 24, 2022
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
- Zhi Suo, Zihao Zhao, Shi Yan, Jiangsan Hu, Hu Tao, Xu Shijie, Lei Nie, Component Changes and Mechanism of Cold Regeneration of Aged Asphalt Using Waste Vegetable Oils, Journal of Materials in Civil Engineering, 10.1061/JMCEE7.MTENG-18160, 36, 8, (2024).
- Liming Guo, Ling Pan, Zhitian Lv, Yunhui Chen, Cohesive zone model of asphalt-aggregate interface under compression and shear, Molecular Simulation, 10.1080/08927022.2023.2182138, (1-12), (2023).
- Lan Wang, Yang Liu, Le Zhang, A Multiscale Study of Moisture Influence on the Crumb Rubber Asphalt Mixture Interface, Applied Sciences, 10.3390/app12146940, 12, 14, (6940), (2022).
- Qi Liu, Jinzhou Liu, Bin Yu, Jiupeng Zhang, Yuchen Wang, Chuanyu Xiao, Study on the Properties of Waste Oil-Activated Crumb Rubber-Modified Asphalt Based on Molecular Dynamics Simulation and Rheology, Advances in Materials Science and Engineering, 10.1155/2022/7751479, 2022, (1-15), (2022).
- Shisong Ren, Xueyan Liu, Peng Lin, Yangming Gao, Sandra Erkens, Review on the diffusive and interfacial performance of bituminous materials: From a perspective of molecular dynamics simulation, Journal of Molecular Liquids, 10.1016/j.molliq.2022.120363, 366, (120363), (2022).
- Chen Li, Feng Ma, Zhen Fu, Jiasheng Dai, Yalu Wen, Ke Shi, Investigation of the solution effects on asphalt binder and mastic through molecular dynamics simulations, Construction and Building Materials, 10.1016/j.conbuildmat.2022.128314, 345, (128314), (2022).
- Le Zhang, Nianquan Long, Yang Liu, Lan Wang, Cross-scale study on the influence of moisture-temperature coupling conditions on adhesive properties of rubberized asphalt and steel slag, Construction and Building Materials, 10.1016/j.conbuildmat.2022.127401, 332, (127401), (2022).
- Bingyan Cui, Hao Wang, Molecular modeling of asphalt-aggregate debonding potential under moisture environment and interface defect, Applied Surface Science, 10.1016/j.apsusc.2022.154858, 606, (154858), (2022).