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Average molecular structure models of unaged asphalt binder fractions

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Abstract

Asphalt binder is a complex compound comprising a diverse and intricate range of hydrocarbons which makes it difficult to accurately ascertain its chemical structure. This study aimed to analyze the chemical composition of asphalt binder and establish an accurate molecular structure model of unaged asphalt binder fractions. An unaged asphalt binder was separated into four fractions based on their polarities, referred to as saturates, aromatics, resins and asphaltenes (SARA fractionation). A combination of results from analytical techniques including Fourier transform infrared spectrometer, 1H-Nuclear magnetic resonance, Gel permeation chromatography and Elemental analysis was used to analyze the chemical composition of the different fractions of asphalt binder. The parameters relating to the average molecular structure were calculated to construct an average molecular structure using an improved Brown-Ladner method. The results show that the improved Brown-Ladner method can be used to obtain the effective average molecular structure of the SARA fractions. This study also provides, perhaps for the first time, model molecular structures for each polar fraction using real asphalt binder samples that can be used in future studies on molecular modeling and simulation. The average molecular structure of saturates was seen to be relatively simple. However, there were many unsaturated aromatic compounds and polar functional groups in resins and asphaltenes. The presence of carbonyl groups in resins indicated that it could be more easily aged than other fractions. The average molecular weight increased from several hundred to nearly two thousand with an increase in polarity of the fraction (saturates, aromatics, resins, and asphaltenes). Similarly, the aromatic carbon ratio increased from 0.28 to 0.52, and the cycloalkane carbon decreased from 0.29 to 0.08 with an increase in polarity.

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References

  1. Teshale E, Moon KH, Turos M et al (2011) Pressure aging vessel and low-temperature properties of asphalt binders. Transp Res Rec J Transp Res Board 2207:117–124

    Article  Google Scholar 

  2. Zaumanis M, Mallick RB, Poulikakos L et al (2014) Influence of six rejuvenators on the performance properties of reclaimed asphalt pavement (RAP) binder and 100% recycled asphalt mixtures. Constr Build Mater 71:538–550

    Article  Google Scholar 

  3. Lu X, Isacsson U (2002) Effect of ageing on bitumen chemistry and rheology. Constr Build Mater 16(1):15–22

    Article  Google Scholar 

  4. Eberhardsteiner L, Josef F, Hofko B et al (2015) Towards a microstructural model of bitumen ageing behavior. Int J Pavement Eng 16(10):939–949

    Article  Google Scholar 

  5. Kumar SA, Veeraragavan A (2011) Dynamic mechanical characterization of asphalt concrete mixes with modified asphalt binders. Mater Sci Eng, A 528(21):6445–6454

    Article  Google Scholar 

  6. Khodaii A, Mehrara A (2009) Evaluation of permanent deformation of unmodified and SBS modified asphalt mixtures using dynamic creep test. Constr Build Mater 23(7):2586–2592

    Article  Google Scholar 

  7. Alexandra T (2019) Engineering properties of asphalt binders from different sources and their influence on stiffness of asphalt concrete mixtures. Transp Res Rec J Transp Res Board 2673(6):396–405

    Article  Google Scholar 

  8. Singhvi P, Mainieri JJG, Ozer H et al (2020) Effect of chemical composition of Bio- and petroleum-based modifiers on asphalt binder rheology. Appl Sci 10(9):3249

    Article  Google Scholar 

  9. Sakib N, Hajj R, Hure R et al (2020) Examining the relationship between bitumen polar fractions, rheological performance benchmarks, and tensile strength. J Mater Civil Eng 32(6):04020143

    Article  Google Scholar 

  10. Sultana S, Bhasin A (2014) Effect of chemical composition on rheology and mechanical properties of asphalt binder. Constr Build Mater 72(15):293–300

    Article  Google Scholar 

  11. Redelius P, Soenen H (2015) Relation between bitumen chemistry and performance. Fuel 140:34–43

    Article  Google Scholar 

  12. Santagata E, Baglieri O, Dalmazzo D et al (2009) Rheological and chemical investigation on the damage and healing properties of bituminous binders. Asphalt paving technol 78:567–596

    Google Scholar 

  13. Panda SK, Andersson JT, Schrader W (2009) Characterization of supercomplex crude oil mixtures: what is really in there? Angewandte Chemie (International ed. in English) 48(10):1788–1791

    Article  Google Scholar 

  14. Lu XH, Sjövall P, Soenen H (2017) Structural and chemical analysis of bitumen using time-of-flight secondary ion mass spectrometry (TOF-SIMS). Fuel 199:206–218

    Article  Google Scholar 

  15. Porto M, Caputo P, Loise V et al (2019) Bitumen and bitumen modification: a review on latest advances. Appl Sci 9(4):472

    Article  Google Scholar 

  16. Wiehe IA, Liang KS (1996) Asphaltenes, resins, and other petroleum macromolecules. Fluid Phase Equilib 117(1):201–210

    Article  Google Scholar 

  17. Petersen JC (1984) Chemical composition of asphalt as related to asphalt durability: state of the art. Transp Res Record J Transp Res Board 999:13–30

  18. Zhang W, Andersson JT, Rader HJ et al (2015) Molecular characterization of large polycyclic aromatic hydrocarbons in solid petroleum pitch and coal tar pitch by high resolution MALDI To FMS and insights from ion mobility separation. Carbon 95:672–680

    Article  Google Scholar 

  19. Lyu WJ, Zhang LZ, Li KY et al (2019) Average molecule construction of petroleum fractions based on based on H-1-NMR. AIChE J 65(1):270–280

    Article  Google Scholar 

  20. Brown JK, Ladner WR (1960) A study of the hydrogen distribution in coal-like materials by high-resolution nuclear magnetic resonance spectroscopy II–a comparison with infrared measurement and the conversion to carbon structure. Fuel 39:87–96

    Google Scholar 

  21. Hasan MU, Ali MF, Bukhari A (1983) Structural characterization of Saudi arabian heavy crude oil by n.m.r. spectroscopy. Fuel 62(5):518–523

    Article  Google Scholar 

  22. Kotlyer LS, Morat C (1991) Structural-analysis of athabasca maltenes fractions using distortionless enhancement by polarization transfer (dept) related C-13 NMR sequences. Fuel 70(1):90–94

    Article  Google Scholar 

  23. Betancourt CF, Avella-Moreno E, Trujillo CA (2016) Structural characterization of unfractionated asphalts by 1H NMR and 13C NMR. Energy Fuels 30(4):2729–40

    Article  Google Scholar 

  24. Qi YT, Wang FX (2004) Study and evaluation of aging performance of petroleum asphalts and their constituents during oxygen absorption III average molecular structure parameter changes. Pet Sci Technol 22(3–4):275–286

    Article  Google Scholar 

  25. Michon L, Netzel DA, Hanquet B et al (1999) Carbon-13 molecular structure parameters of RTFOT aged asphalts: three proposed mechanisms for aromatization. Liq Fuels Technol 17(3–4):369–381

    Google Scholar 

  26. Netzel DA, Turner TF, Miknis FP (1996) Molecular dynamics and the structure of asphalts and modified asphalts at low temperature. Prepr Papers Am Chemical Soc Div Fuel Chem 41(41):1260–1266

    Google Scholar 

  27. Netzel DA, Turner TF (2008) NMR characterization of size exclusion chromatographic fractions from Asphalt. Pet Sci Technol 26:1369–1380

    Article  Google Scholar 

  28. Boduszynsk MM (1988) Composition of heavy petroleums: 2 molecular characterization. Energy Fuels. 25(5):597–613

    Article  Google Scholar 

  29. Varanda C, Portugal I, Ribeiro J et al (2016) Influence of polyphosphoric acid on the consistency and composition of formulated bitumen: standard characterization and NMR insights. J Anal Methods Chem 2016:1–16

    Article  Google Scholar 

  30. Sun W, Wang H (2020) Molecular dynamics simulation of diffusion coefficients between different types of rejuvenator and aged asphalt binder. Int J Pavement Eng 21(8):966–976

    Article  Google Scholar 

  31. Xu GJ, Wang H (2018) Diffusion and interaction mechanism of rejuvenating agent with virgin and recycled asphalt binder: a molecular dynamics study. Mol Simul 44:1433–1443

    Article  Google Scholar 

  32. Zhang LQ, Greenfield ML (2008) Effects of polymer modification on properties and microstructure of model asphalt systems. Energy Fuels 22(5):3363–3375

    Article  Google Scholar 

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

    Article  Google Scholar 

  34. Guo M, Tan YQ, Wei JM (2018) Using molecular dynamics simulation to study concentration distribution of asphalt binder on aggregate surface. J Mater Civil Eng 30(5):04018075

    Article  Google Scholar 

  35. American Society for Testing and Materials (2001) ASTM D-4124: test methods for separation of asphalt into four fractions. ASTM, Philadelphia

    Google Scholar 

  36. He LP, Ding B, Peng BL et al (2016) Structure simulation and validation of Venezuela ultra heavy oil fractions. J Petrol Sci Eng 146:1173–1178

    Article  Google Scholar 

  37. Li DD, Greenfield ML (2011) High internal energies of proposed asphaltene Structures. Energy Fuels 25(8):3698–3705

    Article  Google Scholar 

  38. Mullins OC (2010) The Modified yen model of asphaltenes coupled with downhole fluid analysis to address flow assurance. Energy Fuels 24:2179–2207

    Article  Google Scholar 

  39. Murgich J, Abanero JA, Strausz OP (1999) Molecular recognition in aggregates formed by asphaltene and resin molecules from the Athabasca oil sand. Energy Fuels 13:278–286

    Article  Google Scholar 

  40. Sheremata JM, Gray MR, Dettman HD et al (2004) Quantitative molecular representation and sequential optimization of Athabasca asphaltenes. Energy Fuels 18:1377–1384

    Article  Google Scholar 

  41. Hayes PC, Anderson SD (1985) Quantitative determination of hydrocarbons by structural group-type via high-performance liquid chromatography with dielectric constant detection. Anal Chem 57:2094–2098

    Article  Google Scholar 

  42. Bisht H, Reddy M, Malvanker M et al (2013) Efficient and quick method for saturates, aromatics, resins, and asphaltenes analysis of whole crude oil by thin-layer chromatography-flame ionization detector. Energy Fuels 27:3006–3013

    Article  Google Scholar 

  43. Sakib N, Bhasin A (2019) Measuring polarity-based distributions (SARA) of bitumen using simplified chromatographic techniques. Int J Pavement Eng 20(12):1371–1384

    Article  Google Scholar 

  44. Lesueur D (2009) The colloidal structure of bitumen: Consequences on the rheology and on the mechanisms of bitumen modification. Adv Coll Interface Sci 145(1–2):42–82

    Article  Google Scholar 

  45. Sun DQ, Yu F, Li LH et al (2017) Effect of chemical composition and structure of asphalt binders on self-healing. Constr Build Mater 133:495–501

    Article  Google Scholar 

  46. Huang J (2010) Characterization of asphalt fractions by NMR spectroscopy. Pet Sci Technol 28(6):618–624

    Article  Google Scholar 

  47. Cao XX, Wang H, Cao XJ et al (2018) Investigation of Theological and chemical properties asphalt binder rejuvenated with waste vegetable oil. Constr Build Mater 180:455–463

    Article  Google Scholar 

  48. Nader N, Namjun C (2018) A thorough study on the molecular weight distribution in natural asphalts by Gel Permeation Chromatography (GPC): The case of trinidad lake asphalt and asphalt ridge bitumen. Mater Today Proc 5(11):23656–23663

    Article  Google Scholar 

  49. Ye WL, Jiang W, Shan JH et al (2020) Research on molecular weight distribution and rheological properties of bitumen during short-term aging. J Mater Civ Eng 32(3):04019377

    Article  Google Scholar 

  50. Guern ML, Chailleux E, Farcas F et al (2010) Physico-chemical analysis of five hard bitumens: Identification of chemical species and molecular organization before and after artificial aging. Fuel 89(11):3330–3339

    Article  Google Scholar 

  51. Zhao S, Kotlyar LS, Woods JR et al (2003) The chemical composition of solubility classes from Athabasca bitumen pitch fractions. Pet Sci Technol 21(1–2):183–199

    Article  Google Scholar 

  52. Zhang L, Zhao S, Xu Z et al (2014) Molecular weight and aggregation of heavy petroleum fractions measured by vapor pressure osmometry and a hindered stepwise aggregation model. Energy Fuels 28(10):6179–6187

    Article  Google Scholar 

  53. Podgorski DC, Corilo YE, Nyadong L et al (2013) Heavy petroleum composition. 5. compositional and structural continuum of petroleum revealed. Energy & fuels 27:1268–1276

    Article  Google Scholar 

  54. Qi YT, Wang FX (2004) Study and evaluation of aging performance of petroleum asphalts and their constituents during oxygen absorption III average molecular structure parameter changes. Pet Sci Technol 22(3–4):275–286

    Article  Google Scholar 

Download references

Funding

This study was funded by National Natural Science Foundation of China (51808016, 52078018) and Young Elite Scientists Sponsorship Program by China Association for Science and Technology (2018QNRC001).

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Authors and Affiliations

  1. The Key Laboratory of Urban Security and Disaster Engineering of Ministry of Education, Beijing University of Technology, Beijing, 100124, China

    Meng Guo & Meichen Liang

  2. College of Chemistry and Materials Engineering, Beijing Technology and Business University, Beijing, 100048, China

    Ye Fu

  3. Department of Civil, Architectural and Environmental Engineering, The University of Texas At Austin, Austin, TX, 78712, USA

    Anand Sreeram & Amit Bhasin

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  1. Meng Guo
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  2. Meichen Liang
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Correspondence to Ye Fu.

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Guo, M., Liang, M., Fu, Y. et al. Average molecular structure models of unaged asphalt binder fractions. Mater Struct 54, 173 (2021). https://doi.org/10.1617/s11527-021-01754-2

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