Bitumen in asphalt pavements reacts slowly with atmospheric oxygen, resulting in oxidative ageing. This oxidative reaction is strongly dependent on the physical diffusion of the oxygen into the bitumen. This study aims to use molecular dynamics (MD) simulation to investigate the oxygen diffusion into the bitumen film and analyse the effects of anti-ageing compounds (AACs) on the oxygen diffusion. The MD diffusion simulations using a Polymer Consistent Force Field (PCFF) were conducted on a bitumen-air bi-layer model at different temperatures. Fick's second law was used to calculate the diffusion coefficient of the oxygen in the bitumen film. It is found that the oxygen diffusion coefficients ranged from 6.67 × 10−10 to 7.45 × 10−11 m2/s for the unmodified and AAC-modified bitumens at the simulating temperatures of 25, 50 and 100 °C. Irganox acid and DLTDP (Dilauryl thiodipropionate):furfural showed two different anti-aging mechanisms, i.e., reducing the oxygen physical diffusion and controlling the chemical oxidative reaction. Reducing the oxygen diffusivity by constructing a network in the bitumen to retard oxygen diffusion and increase the transport path is an efficient way to slow down the bitumen aging without the antioxidant consumption. This work proposed a MD-based computational approach, contributing to 1) determination of the oxygen diffusion coefficient of the existing bitumen that is extremely challenging for the experimental measurement and 2) instruction of developing new antioxidant.
|Journal||Construction and Building Materials|
|Early online date||31 Mar 2022|
|Publication status||Published - 9 May 2022|
Bibliographical note© 2022 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license 4.0
This work is part of a project that has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sk?odowska-Curie grant agreement No 101030767.
- Anti-ageing compounds
- Molecular dynamics (MD)
- Physical diffusion