Effect of styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding from reactive molecular dynamics simulations

Abstract

To reveal the potential influence of styrene-butadiene-styrene (SBS) polymer modification on the anti-aging performance of asphalt, and its mechanism, we explored the aging characteristics of base asphalt and SBS-modified asphalt by reaction force field (ReaxFF) and classical molecular dynamics simulations. The results illustrate that the SBS asphalt is more susceptible to oxidative aging than the base asphalt under oxygen-deficient conditions due to the presence of unsaturated C=C bonds in the SBS polymer. In the case of sufficient oxygen, the SBS polymer inhibits the oxidation of asphalt by restraining the diffusion of asphalt molecules. Compared with the base asphalt, the SBS asphalt exhibits a higher degree of oxidation at the early stage of pavement service and a lower degree of oxidation in the long run. In addition, SBS polymer degrades into small blocks during aging, thus counteracting the hardening of aged asphalt and partially restoring its low-temperature cracking resistance.

Graphical abstract

Keywords

SBS asphalt / oxidative aging / asphalt hardening / ReaxFF / molecular dynamics

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Acknowledgements

The authors are grateful to the financial support of the National Natural Science Foundation of China (Grant No. 51878162), the Scientific Research Foundation of Graduate School of South-east University (No. YBPY2043), and the Innovation and Development Foundation of Tibet Tianlu Co., Ltd. (No. XZ 2019 TL-G-01). The authors also appreciate the support of the Materials Studio software by the National Supercomputing Center in Shenzhen.

Notation

DP: degree of polymerization

EOL: equivalent oxygen level

D: diffusivity

MSD: mean square displacement

CED: cohesive energy density

η: shear viscosity

λ: mean free path

E_system: total energy of a system

E_bond: bond energy

E_over: over-coordination correction for energy

E_under: under-coordination correction for energy

E_angle: valence angle energy

E_tors: torsion angle energy

E_conj: conjugation effect

E_vdW: van der Waals energy

E_Coulomb: electrostatic energy

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