Laboratory Study and Molecular Dynamics Simulation of High- and Low-Temperature Properties of Polyurethane-Modified Asphalt
Publication: Journal of Materials in Civil Engineering
Volume 35, Issue 8
Abstract
This study investigated the modification mechanism of polyurethane (PU) on the high- and low-temperature properties of asphalt based on experimental and molecular dynamics (MD) simulations. PU-modified asphalt was prepared using an in situ polymerization method. The high- and low-temperature properties of asphalt containing various PU contents were investigated via a series of laboratory tests. The asphalt molecular model, the PU molecular model, and the PU–asphalt mixes system were modeled using software. Based on reasonable models, the influence of PU content on the physical modulus and molecular motion of asphalt at high temperatures was researched using MD simulations. The glass transition temperature of PU-modified asphalt with different contents was obtained using software, and the free volume theory and molecular diffusion movement were used to interpret the improvement mechanism of PU content on the low-temperature performance of asphalt. The results indicate that PU effectively can improve the high- and low-temperature properties of asphalt. PU has a significant positive effect on the physical modulus of asphalt, and the effect becomes more significant with the increase of PU content. In addition, PU can form a tight structure with asphalt and increase the stability of the asphalt system. The free volume ensures the free movement of PU molecules in the asphalt, allowing PU to be dispersed homogeneously in the asphalt. However, the free volume decreases when the PU content exceeds 15% by weight, which limits the improvement of the low-temperature performance of asphalt. The results of molecular simulation can explain the enhancement mechanism of PU, providing a reference for the performance enhancement of PU-modified asphalt.
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 paper.
Acknowledgments
This work was supported by the Shaanxi Provincial Communication Construction Group (No. 17-06K) and the fund of Beijing Key Laboratory of Quality Evaluation Technology for Hygiene and Safety of Plastics, Beijing Technology and Business University (No. QETHSP2020003).
References
ASTM. 2001. Standard test method for determining the flexural creep stiffness of asphalt binder using the bending beam rheometer (BBR). ASTM D6648. West Conshohocken, PA: ASTM.
ASTM. 2010. Standard test method for softening point of bitumen (ring-and-ball apparatus). ASTM D36. West Conshohocken, PA: ASTM.
ASTM. 2017a. Standard test method for determining the rheological properties of asphalt binder using a dynamic shear rheometer. ASTM D7175. West Conshohocken, PA: ASTM.
ASTM. 2017b. Standard test method for penetration of bituminous materials. ASTM D5. West Conshohocken, PA: ASTM.
ASTM. 2018. Standard test method for ductility of asphalt materials. ASTM D113. West Conshohocken, PA: ASTM.
ASTM. 2020. Standard test method for multiple stress creep and recovery (MSCR) of asphalt binder using a dynamic shear rheometer. ASTM D7405. West Conshohocken, PA: ASTM.
ASTM. 2021. Standard test method for density of semi-solid asphalt binder (pycnometer method). ASTM D70. West Conshohocken, PA: ASTM.
Greenfield, M. L., and D. D. Li. 2014. “Chemical compositions of improved model asphalt systems for molecular simulations.” Fuel 115: 347–356.
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.
Hu, K., C. H. Yu, Q. L. Yang, Z. W. Li, W. G. Zhang, T. L. Zhang, and Y. Feng. 2022. “Mechanistic study of graphene reinforcement of rheological performance of recycled polyethylene modified asphalt: A new observation from molecular dynamics simulation.” Constr. Build. Mater. 320 (Feb): 126263. https://doi.org/10.1016/j.conbuildmat.2021.126263.
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.
Izquierdo, M. A., F. J. Navarro, F. Martínez-Boza, and C. Gallegos. 2014. “Structure—property relationships in the development of bituminous foams from MDI based prepolymers.” Rheol. Acta 53 (2): 123–131. https://doi.org/10.1007/s00397-013-0747-x.
Jin, X., N. Guo, Z. You, L. Wang, Y. Wen, and Y. Tan. 2020. “Rheological properties and micro-characteristics of polyurethane composite modified asphalt.” Constr. Build. Mater. 234 (Feb): 117395. https://doi.org/10.1016/j.conbuildmat.2019.117395.
Kang, Y., D. Zhou, Q. Wu, R. Lang, S. Shangguan, Z. Liao, and N. Wei. 2019. “Molecular dynamics study on the glass forming process of asphalt.” Constr. Build. Mater. 214 (Jul): 430–440. https://doi.org/10.1016/j.conbuildmat.2019.04.138.
Köster, U., and J. Meinhardt. 1994. “Crystallization of highly undercooled metallic melts and metallic glasses around the glass transition temperature.” Mater. Sci. Eng., A 178 (1–2): 271–278. https://doi.org/10.1016/0921-5093(94)90553-3.
Li, W., Z. Zhang, Y. Zhu, H. Liu, C. Ligi, and X. Ban. 2021a. “Properties and microscopic mechanism of PAPI type polyurethanemodified asphalt.” [In Chinese.] Bull. Chin. Ceram. Soc. 40 (12): 4158–4166. https://doi.org/10.16552/j.cnki.issn1001-1625.2021.12.014.
Li, Z. L., F. Yang, J. J. Yuan, L. Cong, and M. Yu. 2021b. “Study on preparation and pavement performance of polyurethane modified asphalt based on in-situ synthesis method.” Constr. Build. Mater. 309 (Nov): 125196. https://doi.org/10.1016/j.conbuildmat.2021.125196.
Liao, R., M. Zhu, X. Zhou, F. Zhang, J. Yan, W. Zhu, and C. Gu. 2012. “Molecular dynamics study of the disruption of H-bonds by water molecules and its diffusion behavior in amorphous cellulose.” Mod. Phys. Lett. B 26 (14): 1250088. https://doi.org/10.1142/S0217984912500881.
Liu, H., Z. Zhang, Y. Zhu, J. Sun, L. Wang, T. Huang, and L. Chen. 2022. “Modification of asphalt using polyurethanes synthesized with different isocyanates.” Constr. Build. Mater. 327 (Apr): 126959. https://doi.org/10.1016/j.conbuildmat.2022.126959.
Long, Z. W., S. J. Zhou, S. T. Jiang, W. B. Ma, Y. H. Ding, L. Y. You, X. Q. Tang, and F. Xu. 2021. “Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation.” J. Mol. Model. 27 (3): 1–4. https://doi.org/10.1007/s00894-021-04697-1.
Luo, Z., and J. Jiang. 2010. “Molecular dynamics and dissipative particle dynamics simulations for the miscibility of poly(ethylene oxide)/poly(vinyl chloride) blends.” Polymer 51 (1): 291–299. https://doi.org/10.1016/j.polymer.2009.11.024.
McNally, T. 2011. Polymer modified bitumen: Properties and characterization. Oxford, UK: Woodhead.
Newman, J. K. 1998. “Dynamic shear rheological properties of polymer-modified asphalt binders.” J. Elastomers Plast. 30 (3): 245–263. https://doi.org/10.1177/009524439803000305.
Ning, X., W. Hainian, C. Yu, D. Heyang, F. Ponan, and Z. Yunfei. 2022. “Research on the self-healing properties of waste edible oil modified asphalt based on molecular dynamics method.” [In Chinese.] Mater. Rep. 1–13.
Polacco, G., S. Filippi, F. Merusi, and G. Stastna. 2015. “A review of the fundamentals of polymer-modified asphalts: Asphalt/polymer interactions and principles of compatibility.” Adv. Colloid Interface Sci. 224 (Oct): 72–112. https://doi.org/10.1016/j.cis.2015.07.010.
Sengoz, B., and G. Isikyakar. 2008. “Analysis of styrene-butadiene-styrene polymer modified bitumen using fluorescent microscopy and conventional test methods.” J. Hazard. Mater. 150 (2): 424–432. https://doi.org/10.1016/j.jhazmat.2007.04.122.
Shi, S., T. Xu, D. Wang, and M. Oeser. 2020. “The difference in molecular orientation and interphase structure of SiO2/shape memory polyurethane in original, programmed and recovered states during shape memory process.” Polymers (Basel) 12 (9): 1994. https://doi.org/10.3390/polym12091994.
Silva, H. S., A. C. R. Sodero, B. Bouyssiere, H. Carrier, J.-P. Korb, A. Alfarra, G. Vallverdu, D. Begue, and I. Baraille. 2016. “Molecular dynamics study of nanoaggregation in asphaltene mixtures: Effects of the N, O, and S heteroatoms.” Energy Fuels 30 (7): 5656–5664. https://doi.org/10.1021/acs.energyfuels.6b01170.
Su, M., C. Si, Z. Zhang, and H. Zhang. 2020. “Molecular dynamics study on influence of Nano-ZnO/SBS on physical properties and molecular structure of asphalt binder.” Fuel 263 (Mar): 116777. https://doi.org/10.1016/j.fuel.2019.116777.
Su, M.-M., H.-L. Zhang, Y.-P. Zhang, and Z.-P. Zhang. 2017. “Miscibility and mechanical properties of SBS and asphalt blends based on molecular dynamics simulation.” [In Chinese.] J. Chang’an Univ. (Nat. Sci. Ed.) 37 (3): 24–32. https://doi.org/10.19721/j.cnki.1671-8879.2017.03.004.
Sultana, S., and A. Bhasin. 2014. “Effect of chemical composition on rheology and mechanical properties of asphalt binder.” Constr. Build. Mater. 72 (Dec): 293–300. https://doi.org/10.1016/j.conbuildmat.2014.09.022.
Sun, M., M. L. Zheng, Y. F. Bi, L. L. Zhu, and Y. Gao. 2019. “Modification mechanism and performance of polyurethane modified asphalt.” [In Chinese.] J. Traffic Transp. Eng. 19 (2): 49–58. https://doi.org/10.19818/j.cnki.1671-1637.2019.02.005.
Tian, Z. N., Z. Q. Zhang, K. W. Zhang, S. L. Huang, and Y. F. Luo. 2020. “Preparation and properties of high viscosity and elasticity asphalt by styrene–butadiene–styrene/polyurethane prepolymer composite modification.” J. Appl. Polym. Sci. 137 (38): 49123. https://doi.org/10.1002/app.49123.
Tirjoo, A., B. Bayati, H. Rezaei, and M. Rahmati. 2019. “Molecular dynamics simulations of asphaltene aggregation under different conditions.” J. Pet. Sci. Eng. 177 (Jun): 392–402. https://doi.org/10.1016/j.petrol.2019.02.041.
Wang, J., T. Wang, X. Hou, and F. Xiao. 2019. “Modelling of rheological and chemical properties of asphalt binder considering SARA fraction.” Fuel 238 (Feb): 320–330. https://doi.org/10.1016/j.fuel.2018.10.126.
Wang, L., Y. Liu, and L. Zhang. 2020. “Micro/nanoscale study on the effect of aging on the performance of crumb rubber modified asphalt.” Math. Probl. Eng. 2020 (Oct): 1–10. https://doi.org/10.1155/2020/1924349.
Wen, Y., N. Guo, L. Wang, W. Gu, and Z. You. 2020. “Analysis of rheological properties and micromechanism of foamed warm mix asphalt mastic.” [In Chinese.] Mater. Rep. 34 (10): 10052–10060.
Xu, G. J., 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, M., J. Yi, D. Feng, Y. Huang, and D. Wang. 2016. “Analysis of adhesive characteristics of asphalt based on atomic force microscopy and molecular dynamics simulation.” ACS Appl. Mater. Interfaces 8 (19): 12393–12403. https://doi.org/10.1021/acsami.6b01598.
Yang, X., and Z. You. 2015. “High temperature performance evaluation of bio-oil modified asphalt binders using the DSR and MSCR tests.” Constr. Build. Mater. 76 (Feb): 380–387. https://doi.org/10.1016/j.conbuildmat.2014.11.063.
Yao, H., Q. Dai, Z. You, A. Bick, M. Wang, and S. Guo. 2017. “Property analysis of exfoliated graphite nanoplatelets modified asphalt model using molecular dynamics (MD) method.” Appl. Sci. 7 (1): 43. https://doi.org/10.3390/app7010043.
Ying, L., and X. Xing. 2015. “Study on performance of polyurethane modified asphalt for pavement.” [In Chinese.] Pet. Asphalt 29 (1): 48–53.
You, L. Y., T. Spyriouni, Q. L. Dai, Z. P. You, and A. Khanal. 2020. “Experimental and molecular dynamics simulation study on thermal, transport, and rheological properties of asphalt.” Constr. Build. Mater. 265 (Dec): 120358. https://doi.org/10.1016/j.conbuildmat.2020.120358.
Yu, C. H., K. Hu, G.-X. Chen, R. Chang, and Y. Wang. 2021a. “Molecular dynamics simulation and microscopic observation of compatibility and interphase of composited polymer modified asphalt with carbon nanotubes.” J. Zhejiang Univ.-Sci. A 22 (7): 528–546. https://doi.org/10.1631/jzus.A2000359.
Yu, C. H., K. Hu, Q. L. Yang, D. D. Wang, W. G. Zhang, G. X. Chen, and C. Kapyelata. 2021b. “Analysis of the storage stability property of carbon nanotube/recycled polyethylene-modified asphalt using molecular dynamics simulations.” Polymers (Basel) 13 (10): 1658. https://doi.org/10.3390/polym13101658.
Zhang, Z., T. Huang, Y. Zhu, W. Lv, and J. Sun. 2021a. “Effects of PU soft segment structure type on properties of PU modified asphalt.” [In Chinese.] J. Chang’an Univ. 41 (6): 1–9. https://doi.org/10.19721/j.cnki.1671-8879.2021.06.001.
Zhang, Z., J. Sun, Z. Huang, F. Wang, M. Jia, W. Lv, and J. Ye. 2021b. “A laboratory study of epoxy/polyurethane modified asphalt binders and mixtures suitable for flexible bridge deck pavement.” Constr. Build. Mater. 274 (Mar): 122084. https://doi.org/10.1016/j.conbuildmat.2020.122084.
Zhang, Z., J. Sun, M. Jia, X. Ban, L. Wang, L. Chen, T. Huang, and H. Liu. 2021c. “Effects of polyurethane thermoplastic elastomer on properties of asphalt binder and asphalt mixture.” J. Mater. Civ. Eng. 33 (3): 04020477. https://doi.org/10.1061/(ASCE)MT.1943-5533.0003591.
Zhang, Z., J. Sun, M. Jia, B. Qi, H. Zhang, W. Lv, Z. Mao, P. Chang, J. Peng, and Y. Liu. 2020. “Study on a thermosetting polyurethane modified asphalt suitable for bridge deck pavements: Formula and properties.” Constr. Build. Mater. 241 (Apr): 118122. https://doi.org/10.1016/j.conbuildmat.2020.118122.
Zhou, X., B. Sun, S. Wu, X. Zhang, Q. Liu, and Y. Xiao. 2019. “Evaluation on self-healing mechanism and hydrophobic performance of asphalt modified by siloxane and polyurethane.” J. Wuhan Univ. Technol.-Mater. Sci. Ed. 34 (3): 630–637. https://doi.org/10.1007/s11595-019-2097-8.
Information & Authors
Information
Published In
Journal of Materials in Civil Engineering
Volume 35 • Issue 8 • August 2023
Copyright
© 2023 American Society of Civil Engineers.
History
Received: Jun 28, 2022
Accepted: Jan 18, 2023
Published online: May 30, 2023
Published in print: Aug 1, 2023
Discussion open until: Oct 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.