Skip to main content

Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation

Journal of Molecular Modeling volume 27, Article number: 81 (2021) Cite this article

Abstract

The compatibility between asphalt and nanosilica (nano-SiO2) is critical to determine the performance of nano-SiO2–modified asphalt. However, a comprehensive understanding of the compatibility behavior and mechanism of asphalt components and nano-SiO2 in the modified asphalt is still limited. In this study, the compatibility was revealed through molecular dynamics (MD) simulation. Virgin asphalt, nano-SiO2–modified asphalt, and oxidation aged asphalt models produced with the COMPASS force field; meanwhile, the proposed models were validated by comparisons with reference data. The compatibility of asphalt and nano-SiO2 was analyzed by solubility and the Flory–Huggins parameters and interaction energy. Results show that the solubility parameters decreased with the increase of system temperature while increased with the asphalt’s oxidation level increase. Meanwhile, the compatibility of the asphaltene, resin, and aromatic components in asphalt is better than the compatibility with saturates, which may be due to saturates being volatile; however, the compatibility of the nano-SiO2 and saturates is much better than those with asphaltene, resin, and aromatic components. The incorporation of nano-SiO2 alleviates the volatilization of saturates. The present results provide insights into the understanding of the compatibility behavior and mechanism of nano-SiO2 and asphalt components.

This is a preview of subscription content, access via your institution.

Access options

Buy single article

Instant access to the full article PDF.

43,34 €

Price includes VAT (Finland)
Tax calculation will be finalised during checkout.

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7
Fig. 8
Fig. 9
Fig. 10
Fig. 11
Fig. 12
Fig. 13
Fig. 14
Fig. 15

Data availability

All data generated or analyzed during this study are included in this published article.

Code availability

The calculations have been carried out using LAMMPS and Materials Studio 2017 R2.

References

  1. Xu T, Huang X (2012) Investigation into causes of in-place rutting in asphalt pavement. Constr Build Mater 28(1):525–530

    Google Scholar 

  2. Nejad FM, Aflaki E, Mohammadi MA (2010) Fatigue behavior of SMA and HMA mixtures. Constr Build Mater 24(7):1158–1165

    Google Scholar 

  3. Liu C, Lv S, Peng X, Zheng J, Yu M (2020) Analysis and comparison of different impacts of aging and loading frequency on fatigue characterization of asphalt concrete. J Mater Civ Eng 32(9):04020240

    CAS  Google Scholar 

  4. You L, You Z, Dai Q, Guo S, Wang J, Schultz M (2018) Characteristics of water-foamed asphalt mixture under multiple freeze-thaw cycles: laboratory evaluation. J Mater Civ Eng 30(11):04018270

    Google Scholar 

  5. Islam M, Mannan U, Rahman ASM, Tarefder R (2014) Effects of reclaimed asphalt pavement on hot-mix asphalt. J Adv Civ Eng Mater 3:291–307

    Google Scholar 

  6. Ho C, Martin Linares CP, Shan J, Almonnieay A (2017) Material testing apparatus and procedures for evaluating freeze-thaw resistance of asphalt concrete mixtures. Adv Civ Eng Mater 6(1):429–443

    Google Scholar 

  7. Wang W, Wang L, Miao Y et al (2020) A survey on the influence of intense rainfall induced by climate warming on operation safety and service life of urban asphalt pavement. J Infrastruct Preserv Resil 1:4. https://doi.org/10.1186/s43065-020-00003-0

    Article  Google Scholar 

  8. Jayanthi PNV, Singh DN (2016) Utilization of sustainable materials for soil stabilization: state-of-the-art. Adv Civ Eng Mater 5(1):20150013

    Google Scholar 

  9. Ashish PK, Singh D (2020) Investigating low-temperature properties of nano clay–modified asphalt through an energy-based approach. Adv Civ Eng Mater 9(1):67–89

    Google Scholar 

  10. Li R, Xiao F, Amirkhanian S, You Z, Huang J (2017) Developments of nano materials and technologies on asphalt materials—a review. Constr Build Mater 143:633–648

    CAS  Google Scholar 

  11. Karnati SR, Oldham D, Fini EH, Zhang L (2019) Surface functionalization of silica nanoparticles to enhance aging resistance of asphalt binder. Constr Build Mater 211:1065–1072

    CAS  Google Scholar 

  12. Crucho JML, Neves JMCD, Capitão SD, Picado-Santos LGD (2018) Mechanical performance of asphalt concrete modified with nanoparticles: nanosilica, zero-valent iron and nanoclay. Constr Build Mater 181:309–318

    CAS  Google Scholar 

  13. Lin M, Li P, Nian T, Mao Y, Kang X (2019) Performance evaluation and modification mechanism analysis of the synthesized rubber asphalt. Adv Civ Eng Mater 8(1):497–510. https://doi.org/10.1520/ACEM20190037

    Article  Google Scholar 

  14. Li S, Huang K, Yang X, Li M, Xia J (2014) Design, preparation and characterization of novel toughened epoxy asphalt based on a vegetable oil derivative for bridge deck paving. RSC Adv 4(84):44741–44749

    CAS  Google Scholar 

  15. Zhou X, Wu S, Liu Q, Chen Z, Yi M (2015) Effect of surface active agents on the rheological properties and solubility of layered double hydroxides-modified asphalt. Materials research innovations: global conference on materials science and engineering (CMSE 2014) 19(sup5):S5–978–S5–982

    Google Scholar 

  16. Jiang Y, Liu Y, Gong J et al (2018) Microstructures, thermal and mechanical properties of epoxy asphalt binder modified by SBS containing various styrene-butadiene structures. Mater Struct 51:86. https://doi.org/10.1617/s11527-018-1217-9

    CAS  Article  Google Scholar 

  17. Chen Z, Pei J, Li R, Xiao F (2018) Performance characteristics of asphalt materials based on molecular dynamics simulation—a review. Constr Build Mater 189:695–710

    Google Scholar 

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

    CAS  Google Scholar 

  19. Qu X, Liu Q, Guo M, Wang D, Oeser M (2018) Study on the effect of aging on physical properties of asphalt binder from a microscale perspective. Constr Build Mater 187:718–729

    CAS  Google Scholar 

  20. Sun D, Sun G, Zhu X, Ye F, Xu J (2018) Intrinsic temperature sensitive self-healing character of asphalt binders based on molecular dynamics simulations. Fuel 211:609–620

    CAS  Google Scholar 

  21. He L, Li G, Lv S, Gao J, Kowalski KJ, Valentin J et al (2020) Self-healing behavior of asphalt system based on molecular dynamics simulation. Constr Build Mater 254:119225

    CAS  Google Scholar 

  22. Yu T, Zhang H, Wang Y (2020) Multi-gradient analysis of temperature self-healing of asphalt nano-cracks based on molecular simulation. Constr Build Mater 250:118859

    Google Scholar 

  23. Sun D, Lin T, Zhu X, Tian Y, Liu F (2016) Indices for self-healing performance assessments based on molecular dynamics simulation of asphalt binders. Comput Mater Sci 114:86–93

    CAS  Google Scholar 

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

    CAS  Google Scholar 

  25. Yao H, Dai Q, You Z, Bick A, Wang M, Guo S (2017) Property analysis of exfoliated graphite nanoplatelets modified asphalt model using molecular dynamics (MD) method. Appl Sci 7(1):43

    Google Scholar 

  26. Long Z, You L, Tang X, Ma W, Ding Y, Xu F (2020) Analysis of interfacial adhesion properties of nanosilica modified asphalt mixtures using molecular dynamics simulation. Constr Build Mater 255:119354

    CAS  Google Scholar 

  27. Liu J, Yu B, Hong Q (2020) Molecular dynamics simulation of distribution and adhesion of asphalt components on steel slag. Constr Build Mater 255:119332

    CAS  Google Scholar 

  28. Sun W, Wang H (2020) Moisture effect on nanostructure and adhesion energy of asphalt on aggregate surface: a molecular dynamics study. Appl Surf Sci 510:145435

    CAS  Google Scholar 

  29. Luo L, Chu L, Fwa TF (2020) Molecular dynamics analysis of moisture effect on asphalt-aggregate adhesion considering anisotropic mineral surfaces. Appl Surf Sci 527:146830

    CAS  Google Scholar 

  30. Xu G, Wang H (2016) Study of cohesion and adhesion properties of asphalt concrete with molecular dynamics simulation. Comput Mater Sci 112:161–169

    Google Scholar 

  31. Sonibare K, Rathnayaka L, Zhang L (2020) Comparison of CHARMM and OPLS-aa forcefield predictions for components in one model asphalt mixture. Constr Build Mater 236:117577

    CAS  Google Scholar 

  32. Fallah F, Khabaz F, Kim Y, Kommidi SR, Haghshenas HF (2019) Molecular dynamics modeling and simulation of bituminous binder chemical aging due to variation of oxidation level and saturate-aromatic-resin-asphaltene fraction. Fuel 237:71–80

    CAS  Google Scholar 

  33. Khabaz F, Khare R (2015) Glass transition and molecular mobility in styrene–butadiene rubber modified asphalt. J Phys Chem B 119(44):14261–14269

    CAS  PubMed  Google Scholar 

  34. Kang Y, Zhou D, Wu Q, Liang R, Shangguan S, Liao Z et al (2019) Molecular dynamics study on the glass forming process of asphalt. Constr Build Mater 214:430–440

    Google Scholar 

  35. Yao H, Dai Q, You Z, Bick A, Wang M (2018) Modulus simulation of asphalt binder models using molecular dynamics (MD) method. Constr Build Mater 162:430–441

    CAS  Google Scholar 

  36. Su M, Si C, Zhang Z, Zhang H (2020) Molecular dynamics study on influence of nano-ZnO/SBS on physical properties and molecular structure of asphalt binder. Fuel 263:116777

    CAS  Google Scholar 

  37. Yu X, Wang J, Si J, Mei J, Ding G, Li J (2020) Research on compatibility mechanism of biobased cold-mixed epoxy asphalt binder. Constr Build Mater 250:118868

    CAS  Google Scholar 

  38. Sun W, Wang H (2019) Molecular dynamics simulation of diffusion coefficients between different types of rejuvenator and aged asphalt binder. Int J Pavement Eng 21(8):1–11

    CAS  Google Scholar 

  39. Xu M, Yi J, Qi P, Wang H, Marasteanu M, Feng D (2019) Improved chemical system for molecular simulations of asphalt. Energy Fuel 33(4):3187–3198

    CAS  Google Scholar 

  40. Li DD, Greenfield ML (2014) Chemical compositions of improved model asphalt systems for molecular simulations. Fuel 115:347–356

    CAS  Google Scholar 

  41. DR Jones, SHRP materials reference library: asphalt cements: a concise data compilation 1993. Washington, DC

  42. Zhang L, Greenfield ML (2007) Analyzing properties of model asphalts using molecular simulation. Energy Fuel 21(3):1712–1716

    CAS  Google Scholar 

  43. Wang H, Lin E, Xu G (2017) Molecular dynamics simulation of asphalt-aggregate interface adhesion strength with moisture effect. Int J Pavement Eng 18(5):414–423

    CAS  Google Scholar 

  44. Zhou X, Zhang X, Xu S, Wu S, Liu Q, Fan Z (2017) Evaluation of thermo-mechanical properties of graphene/carbon-nanotubes modified asphalt with molecular simulation. Mol Simul 43(4):312–319

    CAS  Google Scholar 

  45. Wang P, Dong Z, Tan Y, Liu Z (2015) Investigating the interactions of the saturate, aromatic, resin, and asphaltene four fractions in asphalt binders by molecular simulations. Energy Fuel 29(1):112–121

    Google Scholar 

  46. Yusoff NIM, Breem AAS, Alattug HNM, Hamim A, Ahmad J (2014) The effects of moisture susceptibility and ageing conditions on nanosilica/polymer-modified asphalt mixtures. Constr Build Mater 72:139–147

    Google Scholar 

  47. Dan H, Zou Z, Zhang Z, Tan J (2020) Effects of aggregate type and SBS copolymer on the interfacial heat transport ability of asphalt mixture using molecular dynamics simulation. Constr Build Mater 250:118922

    CAS  Google Scholar 

  48. Pan P, Wu S, Xiao Y, Wang P, Liu X (2014) Influence of graphite on the thermal characteristics and anti-ageing properties of asphalt binder. Constr Build Mater 68:220–226

    Google Scholar 

  49. PC Painter, The characterization of asphalt and asphalt recyclability 1993. Washington, DC: SHRP-A-675

Download references

Acknowledgements

The authors acknowledge the financial support of Hunan Provincial Natural Science Foundation of China (2019JJ50622), the Outstanding Young Projects of the Hunan Provincial Education Department (18B066), the Innovative Venture Technology Investment Project of Hunan Province (2018GK5028), the High-level Talent Gathering Project in Hunan Province (2019RS1059), and the Fundamental Research Funds for the Central Universities (2020kfyXJJS127). The authors are sincerely grateful for their financial support. The views and findings of this study represent those of the authors and may not reflect those of the funding agencies.

Author information

Affiliations

  1. College of Civil Engineering and Mechanics, Xiangtan University, Xiangtan, 411105, Hunan Province, China

    Zhengwu Long, Sijia Zhou, Shaoting Jiang, Wenbo Ma, Yanhuai Ding, Xianqiong Tang & Fu Xu

  2. School of Civil and Hydraulic Engineering, Huazhong University of Science and Technology, Wuhan, 430074, Hubei Province, China

    Lingyun You

  3. Department of Civil and Environmental Engineering, Michigan Technological University, Houghton, MI, 49931, USA

    Lingyun You & Fu Xu

  4. Department of Chemistry, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Key Laboratory for Green Organic Synthesis and Application of Hunan Province, Xiangtan University, Xiangtan, 411105, Hunan Province, China

    Xianqiong Tang

Authors
  1. Zhengwu Long
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Sijia Zhou
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Shaoting Jiang
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Wenbo Ma
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Yanhuai Ding
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Lingyun You
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Xianqiong Tang
    View author publications

    You can also search for this author in PubMed Google Scholar

  8. Fu Xu
    View author publications

    You can also search for this author in PubMed Google Scholar

Contributions

Zhengwu Long: Conceptualization, Investigation, Methodology, Formal analysis, Writing - original draft; Sijia Zhou: Software, Formal analysis, Methodology, Writing - review & editing; Shaoting Jiang: Software, Methodology, Writing - review & editing; Wenbo Ma: Conceptualization, Funding acquisition, Writing - review & editing; Yanhuai Ding: Resources, Validation, Writing - review & editing; Lingyun You: Supervision, Conceptualization, Investigation, Methodology, Validation, Funding acquisition, Formal analysis, Writing - review & editing; Xianqiong Tang: Supervision, Conceptualization, Formal analysis, Writing - review & editing; Fu Xu: Supervision, Resources, Conceptualization, Writing - review & editing.

Corresponding authors

Correspondence to Lingyun You, Xianqiong Tang or Fu Xu.

Ethics declarations

Ethics approval and consent to participate

The manuscript is prepared in compliance with the Ethics in Publishing Policy as described in the Guide for Authors. The manuscript is approved by all authors for publication.

Consent for publication

The consent for publication was obtained from all participants.

Conflict of interest

The authors declare that they have no conflict of interest.

Additional information

Publisher’s note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Reprints and Permissions

About this article

Verify currency and authenticity via CrossMark

Cite this article

Long, Z., Zhou, S., Jiang, S. et al. Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation. J Mol Model 27, 81 (2021). https://doi.org/10.1007/s00894-021-04697-1

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s00894-021-04697-1

Keywords

  • Molecular dynamics
  • Compatibility
  • Solubility parameter
  • Flory–Huggins parameter
  • Interaction energy