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Ren, S, Liu, X, Gao, Y, Jing, R, Lin, P, Erkens, S and Wang, H (2023) Molecular dynamics simulation and experimental validation on the interfacial diffusion behaviors of rejuvenators in aged bitumen. Materials and Design, 226. ISSN 0264-1275
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Molecular dynamics simulation and experimental validation on the interfacial diffusion behaviors of rejuvenators in aged bitumen.pdf - Published Version Available under License Creative Commons Attribution. Download (13MB) | Preview |
Abstract
This study aims to multiscale investigate the effects of rejuvenator type, temperature, and aging degree of bitumen on the diffusion behaviors of rejuvenators (bio-oil BO, engine-oil EO, naphthenic-oil NO, and aromatic-oil AO) in aged binders. The molecular dynamics (MD) simulation method is performed to detect the molecular-level diffusion characteristics of rejuvenators and predict their diffusion coefficient (D) parameters. At an atomic scale, the mutual but partial interfacial diffusion feature between rejuvenators and aged bitumen molecules is observed. Moreover, Fick's Second Law well fits the concentration distribution of rejuvenator molecules in aged bitumen. The magnitude for D values of four rejuvenators varies from 10-11 to 10-10 m2/s, and the diffusive capacity order is BO > EO > NO > AO. Meanwhile, diffusion tests and dynamic shear rheometer (DSR) characterizations are employed to validate the MD simulation outputs. The experimental results in magnitude and order of D values agree well with MD simulation outputs. Lastly, the increased aging degree of bitumen exhibits a negative impact on the molecular diffusivity of BO, EO, and NO rejuvenators, while the D value of AO molecules enlarges as the aging level deepens. The underlying mechanism may be composed of the free volume fraction in aged bitumen and the intermolecular force between rejuvenator and aged bitumen molecules, which differs remarkably for various rejuvenators.
| Item Type: | Article |
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| Uncontrolled Keywords: | 0910 Manufacturing Engineering; 0912 Materials Engineering; 0913 Mechanical Engineering; Materials |
| Subjects: | T Technology > TA Engineering (General). Civil engineering (General) |
| Divisions: | Civil Engineering & Built Environment |
| Publisher: | Elsevier |
| SWORD Depositor: | A Symplectic |
| Date Deposited: | 24 May 2023 11:16 |
| Last Modified: | 24 May 2023 11:30 |
| DOI or ID number: | 10.1016/j.matdes.2023.111619 |
| URI: | https://researchonline.ljmu.ac.uk/id/eprint/19570 |
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