A platform for research: civil engineering, architecture and urbanism
A platform for research: civil engineering, architecture and urbanism
Quantifying oxygen diffusion in bitumen films using molecular dynamics simulations
https://orcid.org/0000-0001-7310-1476
https://orcid.org/0000-0001-5825-0131
https://orcid.org/0000-0001-6975-807X
Graphical abstract Display Omitted
Highlights The proposed MD-based approach is capable of determining oxygen diffusion coefficient in bitumen film. Oxygen diffusion coefficients ranged from 6.67 × 10−10 to 7.45 × 10−11 m2/s at 25, 50 and 100 °C. Reducing the oxygen diffusion is one of anti-ageing mechanisms of Irganox acid. The MD-based approach can contribute to instruct developing new antioxidant.
Abstract 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.
Quantifying oxygen diffusion in bitumen films using molecular dynamics simulations
https://orcid.org/0000-0001-7310-1476
https://orcid.org/0000-0001-5825-0131
https://orcid.org/0000-0001-6975-807X
Graphical abstract Display Omitted
Highlights The proposed MD-based approach is capable of determining oxygen diffusion coefficient in bitumen film. Oxygen diffusion coefficients ranged from 6.67 × 10−10 to 7.45 × 10−11 m2/s at 25, 50 and 100 °C. Reducing the oxygen diffusion is one of anti-ageing mechanisms of Irganox acid. The MD-based approach can contribute to instruct developing new antioxidant.
Abstract 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.
Quantifying oxygen diffusion in bitumen films using molecular dynamics simulations
https://orcid.org/0000-0001-7310-1476
https://orcid.org/0000-0001-5825-0131
https://orcid.org/0000-0001-6975-807X
Graphical abstract Display Omitted
Highlights The proposed MD-based approach is capable of determining oxygen diffusion coefficient in bitumen film. Oxygen diffusion coefficients ranged from 6.67 × 10−10 to 7.45 × 10−11 m2/s at 25, 50 and 100 °C. Reducing the oxygen diffusion is one of anti-ageing mechanisms of Irganox acid. The MD-based approach can contribute to instruct developing new antioxidant.
Abstract 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.
Quantifying oxygen diffusion in bitumen films using molecular dynamics simulations
Gao, Yangming (author) / Zhang, Yuqing (author) / Zhang, Chao (author) / Liu, Xueyan (author) / Jing, Ruxin (author)
2022-03-27
Article (Journal)
Electronic Resource
English
Water diffusion in bitumen films
| Elsevier | 2021
| British Library Online Contents | 2018
| British Library Online Contents | 2018
| British Library Online Contents | 2018