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Using thermodynamic parameters to study self-healing and interface properties of crumb rubber modified asphalt based on molecular dynamics simulation

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Abstract

The thermodynamic property of asphalt binder is changed by the addition of crumb rubber, which in turn influences the self-healing property as well as the cohesion and adhesion within the asphalt-aggregate system. This study investigated the self-healing and interface properties of crumb rubber modified asphalt (CRMA) using thermodynamic parameters based on the molecular simulation approach. The molecular models of CRMA were built with representative structures of the virgin asphalt and the crumb rubber. The aggregate was represented by SiO2 and Al2O3 crystals. The self-healing capability was evaluated with the thermodynamic parameter wetting time, work of cohesion and diffusivity. The interface properties were evaluated by characterizing the adhesion capability, the debonding potential and the moisture susceptibility of the asphalt-aggregate interface. The self-healing capability of CRMA is found to decrease as the rubber content increases. The asphalt-Al2O3 interface with higher rubber content has stronger adhesion and moisture stability. But the influence of crumb rubber on the interfacial properties of asphalt-SiO2 interface has no statistical significance. Comparing with the interfacial properties of the asphalt-SiO2 interface, the asphalt-Al2O3 interface is found to have a stronger adhesion but a worse moisture susceptibility for its enormous thermodynamic potential for water to displace the asphalt binder.

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References

  1. Zhang J, Cui S, Cai J, Pei J, Jia Y. Life-cycle reliability evaluation of semi-rigid materials based on modulus degradation model. KSCE Journal of Civil Engineering, 2018, 22(6): 2043–2054

    Google Scholar 

  2. Nejad F M, Aghajani P, Modarres A, Firoozifar H. Investigating the properties of crumb rubber modified bitumen using classic and SHRP testing methods. Construction & Building Materials, 2012, 26(1): 481–189

    Google Scholar 

  3. Li R, Dai Y, Wang P, Sun C, Zhang J, Pei J. Evaluation of Nano-ZnO dispersed state in bitumen with digital imaging processing techniques. Journal of Testing and Evaluation, 2017, 46(3): 20160401

    Google Scholar 

  4. Yildirim Y. Polymer modified asphalt binders. Construction & Building Materials, 2007, 21(1): 66–72

    MathSciNet  Google Scholar 

  5. Lo Presti D. Recycled Tyre Rubber Modified Bitumens for road asphalt mixtures: A literature review. Construction & Building Materials, 2013, 49: 863–881

    Google Scholar 

  6. Xiao F, Yao S, Wang J, Wei J, Amirkhanian S. Physical and chemical properties of plasma treated crumb rubbers and high temperature characteristics of their rubberised asphalt binders. Road Materials and Pavement Design, 2018 (in press)

  7. Li R, Yu Y, Zhou B, Guo Q, Li M, Pei J. Harvesting energy from pavement based on piezoelectric effects: Fabrication and electric properties of piezoelectric vibrator. Journal of Renewable and Sustainable Energy, 2018, 10(5): 054701

    Google Scholar 

  8. Abdelrahman M, Carpenter S. Mechanism of interaction of asphalt cement with crumb rubber modifier. Transportation Research Record: Journal of the Transportation Research Board, 1999, 1661(1): 106–113

    Google Scholar 

  9. Shu X, Huang B. Recycling of waste tire rubber in asphalt and Portland cement concrete: An overview. Construction & Building Materials, 2014, 67: 217–224

    Google Scholar 

  10. Zanzotto L, Kennepohl G. Development of rubber and asphalt binders by depolymerization and devulcanization of scrap tires in asphalt. Transportation Research Record: Journal of the Transportation Research Board, 1996, 1530(1): 51–58

    Google Scholar 

  11. Mull M, Stuart K, Yehia A. Fracture resistance characterization of chemically modified crumb rubber asphalt pavement. Journal of Materials Science, 2002, 37(3): 557–566

    Google Scholar 

  12. Yu H, Leng Z, Zhou Z, Shih K, Xiao F, Gao Z. Optimization of preparation procedure of liquid warm mix additive modified asphalt rubber. Journal of Cleaner Production, 2017, 141: 336–345

    Google Scholar 

  13. Li R, Wang C, Wang P, Pei J. Preparation of a novel flow improver and its viscosity-reducing effect on bitumen. Fuel, 2016, 181: 935–941

    Google Scholar 

  14. Wang S, Yuan C, Jiaxi D. Crumb tire rubber and polyethylene mutually stabilized in asphalt by screw extrusion. Journal of Applied Polymer Science, 2014, 131(23): 81–86

    Google Scholar 

  15. Sultana S, Bhasin A. Effect of chemical composition on rheology and mechanical properties of asphalt binder. Construction & Building Materials, 2014, 72: 293–300

    Google Scholar 

  16. Bhasin A, Little D N, Vasconcelos K L, Masad E. Surface free energy to identify moisture sensitivity of materials for asphalt mixes. Transportation Research Record: Journal of the Transportation Research Board, 2007, 2001(1): 37–45

    Google Scholar 

  17. Alvarez A E, Ovalles E, Epps Martin A. Comparison of asphalt rubber-aggregate and polymer modified asphalt-aggregate systems in terms of surface free energy and energy indices. Construction & Building Materials, 2012, 35: 385–392

    Google Scholar 

  18. Tan Y, Guo M. Using surface free energy method to study the cohesion and adhesion of asphalt mastic. Construction & Building Materials, 2013, 47: 254–260

    Google Scholar 

  19. Bhasin A, Howson J, Masad E, Little D, Lytton R. Effect of modification processes on bond energy of asphalt binders. Transportation Research Record: Journal of the Transportation Research Board, 2007, 1998(1): 29–37

    Google Scholar 

  20. Cheng D, Little D, Lytton R, Holste J. Surface energy measurement of asphalt and its application to predicting fatigue and healing in asphalt mixtures. Transportation Research Record: Journal of the Transportation Research Board, 2002, 1810(1): 44–53

    Google Scholar 

  21. Sun D, Sun G, Zhu X, Guarin A, Li B, Dai Z, Ling J. A comprehensive review on self-healing of asphalt materials: Mechanism, model, characterization and enhancement. Advances in Colloid and Interface Science, 2018, 256: 65–93

    Google Scholar 

  22. Bhasin A, Bommavaram D, Greenfiled M. Intrinsic healing in asphalt binders—Measurement and impact of molecular morphology. In: The 6th International Conference on Maintenance and Rehabilitation of Pavements and Technological Control. Torino: Turin Polytechnic, 2009

    Google Scholar 

  23. Zhang J, Fan Z, Hu D, Hu Z, Pei J, Kong W. Evaluation of asphaltaggregate interaction based on the rheological properties. International Journal of Pavement Engineering, 2018, 19(7): 586–592

    Google Scholar 

  24. Bhasin A, Little D N, Bommavaram R, Vasconcelos K. A framework to quantify the effect of healing in bituminous materials using material properties. Road Materials and Pavement Design, 2008, 9(sup1): 219–242

    Google Scholar 

  25. Kanitpong K, Bahia H. Relating adhesion and cohesion of asphalts to the effect of moisture on laboratory performance of asphalt mixtures. Transportation Research Record: Journal of the Transportation Research Board, 2005, 1901(1): 33–43

    Google Scholar 

  26. Kök B V, Çolak H. Laboratory comparison of the crumb-rubber and SBS modified bitumen and hot mix asphalt. Construction & Building Materials, 2011, 25(8): 3204–3212

    Google Scholar 

  27. Qu X, Liu Q, Guo M, Wang D, Oeser M. Study on the effect of aging on physical properties of asphalt binder from a microscale perspective. Construction & Building Materials, 2018, 187: 718–729

    Google Scholar 

  28. Li R, Guo Q, Du H, Pei J. Mechanical property and analysis of asphalt components based on molecular dynamics simulation. Journal of Chemistry, 2017, 2017: 1531632

    Google Scholar 

  29. Chen Z, Pei J, Li R, Xiao F. Performance characteristics of asphalt materials based on molecular dynamics simulation—A review. Construction & Building Materials, 2018, 189: 695–710

    Google Scholar 

  30. Zhang L, Greenfield M L. Analyzing properties of model asphalts using molecular simulation. Energy & Fuels, 2007, 21(3): 1712–1716

    Google Scholar 

  31. Bhasin A, Bommavaram R, Greenfield M L, Little D N. Use of molecular dynamics to investigate self-healing mechanisms in asphalt binders. Journal of Materials in Civil Engineering, 2011, 23(4): 485–492

    Google Scholar 

  32. Xu G, Wang H. Molecular dynamics study of oxidative aging effect on asphalt binder properties. Fuel, 2017, 188: 1–10

    Google Scholar 

  33. Guo M, Tan Y, Wei J. Using molecular dynamics simulation to study concentration distribution of asphalt binder on aggregate surface. Journal of Materials in Civil Engineering, 2018, 30(5): 04018075

    Google Scholar 

  34. Wang P, Zhai F, Dong Z, Wang L, Liao J, Li G. Micromorphology of asphalt modified by polymer and carbon nanotubes through molecular dynamics simulation and experiments: Role of strengthened interfacial interactions. Energy & Fuels, 2018, 32(2): 1179–1187

    Google Scholar 

  35. Ding Y, Huang B, Shu X, Zhang Y, Woods M E. Use of molecular dynamics to investigate diffusion between virgin and aged asphalt binders. Fuel, 2016, 174: 267–273

    Google Scholar 

  36. Li R, Du H, Fan Z, Pei J. Molecular dynamics simulation to investigate the interaction of asphaltene and oxide in aggregate. Advances in Materials Science and Engineering. 2016, 2016: 3817123

    Google Scholar 

  37. Sun H. COMPASS: An ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds. Journal of Physical Chemistry B, 1998, 102(38): 7338–7364

    Google Scholar 

  38. van Duin A C, Dasgupta S, Lorant F, Goddard W A. ReaxFF: A reactive force field for hydrocarbons. Journal of Physical Chemistry A, 2001, 105(41): 9396–9409

    Google Scholar 

  39. Pan T, Lu Y, Lloyd S. Quantum-chemistry study of asphalt oxidative aging: An XPS-aided analysis. Industrial & Engineering Chemistry Research, 2012, 51(23): 7957–7966

    Google Scholar 

  40. Kmiecik S, Gront D, Kolinski M, Wieteska L, Dawid A E, Kolinski A. Coarse-grained protein models and their applications. Chemical Reviews, 2016, 116(14): 7898–7936

    Google Scholar 

  41. Marrink S J, Risselada H J, Yefimov S, Tieleman D P, De Vries A H. The MARTINI force field: Coarse grained model for biomolecular simulations. Journal of Physical Chemistry B, 2007, 111(27): 7812–7824

    Google Scholar 

  42. Arash B, Park H S, Rabczuk T. Mechanical properties of carbon nanotube reinforced polymer nanocomposites: A coarse-grained model. Composites. Part B, Engineering, 2015, 80: 92–100

    Google Scholar 

  43. Materials Studio. Version 8.0. San Diego, CA: Biovia Inc., 2014

  44. Artok L, Su Y, Hirose Y, Hosokawa M, Murata S, Nomura M. Structure and reactivity of petroleum-derived asphaltene. Energy & Fuels, 1999, 13(2): 287–296

    Google Scholar 

  45. Yao H, Dai Q, You Z. Molecular dynamics simulation of physicochemical properties of the asphalt model. Fuel, 2016, 164: 83–93

    Google Scholar 

  46. Siddique R, Naik T R. Properties of concrete containing scrap-tire rubber—An overview. Waste Management, 2004, 24(6): 563–569

    Google Scholar 

  47. Tanaka Y. Structural characterization of natural polyisoprenes: Solve the mystery of natural rubber based on structural study. Rubber Chemistry and Technology, 2001, 74(3): 355–375

    Google Scholar 

  48. Sun D, Lin T, Zhu X, Tian Y, Liu F. Indices for self-healing performance assessments based on molecular dynamics simulation of asphalt binders. Computational Materials Science, 2016, 114: 86–93

    Google Scholar 

  49. Read J, Whiteoak D. The Shell Bitumen Handbook. Thomas Telford, 2003

  50. Li D D, Greenfield M L. Chemical compositions of improved model asphalt systems for molecular simulations. Fuel, 2014, 115: 347–356

    Google Scholar 

  51. Argyris D, Cole D R, Striolo A. Dynamic behavior of interfacial water at the silica surface. Journal of Physical Chemistry C, 2009, 113(45): 19591–19600

    Google Scholar 

  52. Wool R, O’connor K. A theory crack healing in polymers. Journal of Applied Physics, 1981, 52(10): 5953–5963

    Google Scholar 

  53. Schapery R. Nonlinear fracture analysis of viscoelastic composite materials based on a generalized J integral theory. In: Kawata K, Akasak T, eds. Japan-U.S. Conference on Composite materials: Mechanics, mechanical properties and fabrication. Tokyo: Japan Society for Composite Materials Tokyo, 1982: 171–180

    Google Scholar 

  54. Gao Y, Zhang Y, Gu F, Xu T, Wang H. Impact of minerals and water on bitumen-mineral adhesion and debonding behaviours using molecular dynamics simulations. Construction & Building Materials, 2018, 171: 214–222

    Google Scholar 

  55. Frenkel D, Smit B. Understanding Molecular Simulation: From Algorithms to Applications. Academic Press: New York, 2002

    MATH  Google Scholar 

  56. Lv Q, Huang W, Xiao F. Laboratory evaluation of self-healing properties of various modified asphalt. Construction & Building Materials, 2017, 136: 192–201

    Google Scholar 

Download references

Acknowledgements

This study was supported by the Special Fund for Basic Scientific Research of Central College of Chang’an University (Nos. 300102218405, 300102218413, and 310821153502), and the Department of Science & Technology of Shaanxi Province (Nos. 2016ZDJC-24 and 2017KCT-13).

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Authors and Affiliations

  1. School of Transportation, Southeast University, Nanjing, 211189, China

    Dongliang Hu & Yanshun Jia

  2. School of Highway, Chang’an University, Xi’an, 710064, China

    Jianzhong Pei, Rui Li & Jiupeng Zhang

  3. School of Transportation Science and Engineering, Harbin Institute of Technology, Harbin, 150090, China

    Zepeng Fan

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  1. Dongliang Hu
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Correspondence to Jianzhong Pei.

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Hu, D., Pei, J., Li, R. et al. Using thermodynamic parameters to study self-healing and interface properties of crumb rubber modified asphalt based on molecular dynamics simulation. Front. Struct. Civ. Eng. 14, 109–122 (2020). https://doi.org/10.1007/s11709-019-0579-6

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